CID 137323970

Cholest-5-en-3beta-yl (30-(octadec-9z-enoyloxy)-triacont-21z-enoate)

Structural Information

Molecular Formula
C75H134O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=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/C75H134O4/c1-7-8-9-10-11-12-13-14-28-31-34-37-40-43-46-52-72(76)78-62-48-45-42-39-36-33-30-27-25-23-21-19-17-15-16-18-20-22-24-26-29-32-35-38-41-44-47-53-73(77)79-67-58-60-74(5)66(63-67)54-55-68-70-57-56-69(65(4)51-49-50-64(2)3)75(70,6)61-59-71(68)74/h14,25,27-28,54,64-65,67-71H,7-13,15-24,26,29-53,55-63H2,1-6H3/b27-25-,28-14-/t65-,67+,68+,69-,70+,71+,74+,75-/m1/s1
InChIKey
VZSBQKVSHYPWDY-QULHWWQLSA-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)-30-[(Z)-octadec-9-enoyl]oxytriacont-21-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1099.0282 Da
Monoisotopic Mass

29.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1100.0355 350.6
[M+Na]+ 1122.0174 358.4
[M-H]- 1098.0209 332.5
[M+NH4]+ 1117.0620 358.1
[M+K]+ 1137.9914 367.1
[M+H-H2O]+ 1082.0255 353.3
[M+HCOO]- 1144.0264 358.1
[M+CH3COO]- 1158.0421 354.8
[M+Na-2H]- 1120.0029 326.5
[M]+ 1099.0277 352.3
[M]- 1099.0287 352.3
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.