CID 137323969

Cholest-5-en-3beta-yl (32-(octadec-9z-enoyloxy)-dotriacont-23z-enoate)

Structural Information

Molecular Formula
C77H138O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C77H138O4/c1-7-8-9-10-11-12-13-14-30-33-36-39-42-45-48-54-74(78)80-64-50-47-44-41-38-35-32-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-31-34-37-40-43-46-49-55-75(79)81-69-60-62-76(5)68(65-69)56-57-70-72-59-58-71(67(4)53-51-52-66(2)3)77(72,6)63-61-73(70)76/h14,27,29-30,56,66-67,69-73H,7-13,15-26,28,31-55,57-65H2,1-6H3/b29-27-,30-14-/t67-,69+,70+,71-,72+,73+,76+,77-/m1/s1
InChIKey
AMBGHWIQAZXYHM-PYNATFNDSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-32-[(Z)-octadec-9-enoyl]oxydotriacont-23-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1127.0596 Da
Monoisotopic Mass

30.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1128.0669 355.7
[M+Na]+ 1150.0488 363.2
[M-H]- 1126.0523 336.9
[M+NH4]+ 1145.0934 363.2
[M+K]+ 1166.0228 372.6
[M+H-H2O]+ 1110.0569 358.3
[M+HCOO]- 1172.0578 362.5
[M+CH3COO]- 1186.0735 359.2
[M+Na-2H]- 1148.0343 331.0
[M]+ 1127.0591 357.7
[M]- 1127.0601 357.7
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.