CID 10855351

(8r,12r)-4-[(6r,10r)-2-[(2r,5r)-5-[(6r,10r)-2-[(6r,10r)-2-[(2r,5r)-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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[3-methyl-3-[(4r,8r)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol

Structural Information

Molecular Formula
C120H236O7
SMILES
C[C@@H](CCC[C@@H](C)CCCC1(C(O1)CCC(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]2CC[C@@H](O2)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)O)C)CCCC(C)C
InChI
InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,122)110-81-82-111(123-110)119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)127-120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)113-84-83-112(124-113)118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)126-116(26,86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4)109(121)79-80-114-117(27,125-114)87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109?,110-,111-,112-,113-,114?,115?,116?,117?,118?,119?,120?/m1/s1
InChIKey
ICSSFSVOQUVGQA-TUKVVMKLSA-N
Compound name
(8R,12R)-4-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-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]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-4,8,12,16-tetramethyl-1-[3-methyl-3-[(4R,8R)-4,8,12-trimethyltridecyl]oxiran-2-yl]heptadecan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1789.8112 Da
Monoisotopic Mass

46.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1790.8185 395.1
[M+Na]+ 1812.8004 401.6
[M-H]- 1788.8039 394.5
[M+NH4]+ 1807.8450 428.5
[M+K]+ 1828.7744 438.1
[M+H-H2O]+ 1772.8085 400.3
[M+HCOO]- 1834.8094 361.9
[M+CH3COO]- 1848.8251 412.6
[M+Na-2H]- 1810.7859 377.0
[M]+ 1789.8107 436.4
[M]- 1789.8117 436.4
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.