CID 162892026

[(2s,3s,6s)-6-[(6r,10r)-2-[(6r,10r)-2-[5-[(6r,10r)-2-[(6r,10r)-2-[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-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4r,8r)-4,8,12-trimethyltridecyl]oxan-3-yl] acetate

Structural Information

Molecular Formula
C122H238O8
SMILES
C[C@@H](CCC[C@@H](C)CCC[C@]1([C@H](CC[C@H](O1)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)C2CCC(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)C3CCC(O3)C(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)OC(=O)C)C)CCCC(C)C
InChI
InChI=1S/C122H238O8/c1-92(2)50-32-56-98(13)62-38-68-104(19)74-44-86-117(26,124)111-80-81-113(126-111)119(28,88-46-76-106(21)70-40-64-100(15)58-34-52-94(5)6)129-120(29,89-47-77-107(22)71-41-65-101(16)59-35-53-95(7)8)114-82-83-115(127-114)121(30,90-48-78-108(23)72-42-66-102(17)60-36-54-96(9)10)130-122(31,91-49-79-109(24)73-43-67-103(18)61-37-55-97(11)12)116-85-84-112(125-110(25)123)118(27,128-116)87-45-75-105(20)69-39-63-99(14)57-33-51-93(3)4/h92-109,111-116,124H,32-91H2,1-31H3/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,111?,112+,113?,114?,115?,116+,117?,118+,119?,120?,121?,122?/m1/s1
InChIKey
FMWOWINXRLNCMX-VCVLFSMMSA-N
Compound name
[(2S,3S,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[5-[(6R,10R)-2-[(6R,10R)-2-[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-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1831.8217 Da
Monoisotopic Mass

46.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1832.8290 394.7
[M+Na]+ 1854.8109 403.3
[M-H]- 1830.8144 397.8
[M+NH4]+ 1849.8555 432.8
[M+K]+ 1870.7849 440.2
[M+H-H2O]+ 1814.8190 402.1
[M+HCOO]- 1876.8199 364.2
[M+CH3COO]- 1890.8356 425.0
[M+Na-2H]- 1852.7964 377.2
[M]+ 1831.8212 435.3
[M]- 1831.8222 435.3
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.