CID 137323971

Cholest-5-en-3beta-yl (34-(octadec-9z-enoyloxy)-tetratriacont-25z-enoate)

Structural Information

Molecular Formula
C79H142O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=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/C79H142O4/c1-7-8-9-10-11-12-13-14-32-35-38-41-44-47-50-56-76(80)82-66-52-49-46-43-40-37-34-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-33-36-39-42-45-48-51-57-77(81)83-71-62-64-78(5)70(67-71)58-59-72-74-61-60-73(69(4)55-53-54-68(2)3)79(74,6)65-63-75(72)78/h14,29,31-32,58,68-69,71-75H,7-13,15-28,30,33-57,59-67H2,1-6H3/b31-29-,32-14-/t69-,71+,72+,73-,74+,75+,78+,79-/m1/s1
InChIKey
IDKLVAFQRFXJPJ-KGJTVKKFSA-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)-34-[(Z)-octadec-9-enoyl]oxytetratriacont-25-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1155.0908 Da
Monoisotopic Mass

31.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1156.0981 360.7
[M+Na]+ 1178.0800 367.9
[M-H]- 1154.0835 341.2
[M+NH4]+ 1173.1246 368.2
[M+K]+ 1194.0540 378.1
[M+H-H2O]+ 1138.0881 363.2
[M+HCOO]- 1200.0890 366.8
[M+CH3COO]- 1214.1047 363.5
[M+Na-2H]- 1176.0655 335.4
[M]+ 1155.0903 363.0
[M]- 1155.0913 363.0
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.