CID 163057253

[4-[25-acetyloxy-24-[[(2r)-2,5,7,8-tetramethyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]tritriacontyl]-2-[(2s,3r,6s)-6-[(6r,10r)-2-[(6r,10r)-2-[(2s,5s)-5-[(6r,10r)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxan-3-yl]oxy-6-methoxyphenyl] acetate

Structural Information

Molecular Formula
C153H282O12
SMILES
CCCCCCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O[C@@H]2CC[C@H](O[C@@]2(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3CC[C@H](O3)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)OC(=O)C)OC)OC4=C(C5=C(C(=C4C)C)O[C@](CC5)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C
InChI
InChI=1S/C153H282O12/c1-33-34-35-36-55-58-101-138(158-134(25)154)139(161-146-131(22)132(23)147-137(133(146)24)107-113-149(27,164-147)108-70-95-126(17)90-65-85-121(12)80-60-75-116(2)3)102-59-56-53-51-49-47-45-43-41-39-37-38-40-42-44-46-48-50-52-54-57-100-136-114-140(157-32)148(159-135(26)155)141(115-136)160-143-105-106-145(163-151(143,29)110-72-97-128(19)92-67-87-123(14)82-62-77-118(6)7)153(31,112-74-99-130(21)94-69-89-125(16)84-64-79-120(10)11)165-152(30,111-73-98-129(20)93-68-88-124(15)83-63-78-119(8)9)144-104-103-142(162-144)150(28,156)109-71-96-127(18)91-66-86-122(13)81-61-76-117(4)5/h114-130,138-139,142-145,156H,33-113H2,1-32H3/t121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,138?,139?,142+,143-,144+,145+,149-,150?,151+,152?,153?/m1/s1
InChIKey
XBNCVADGPFQUPY-IQADTHIBSA-N
Compound name
[4-[25-acetyloxy-24-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]tritriacontyl]-2-[(2S,3R,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2S,5S)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-yl]oxy-6-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2312.1458 Da
Monoisotopic Mass

59.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2313.1531 425.6
[M+Na]+ 2335.1350 430.7
[M-H]- 2311.1385 440.3
[M+NH4]+ 2330.1796 431.2
[M+K]+ 2351.1090 408.4
[M+H-H2O]+ 2295.1431 409.2
[M+HCOO]- 2357.1440 428.7
[M+CH3COO]- 2371.1597 451.9
[M+Na-2H]- 2333.1205 471.6
[M]+ 2312.1453 465.6
[M]- 2312.1463 465.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.