CID 44725889

Methyl 3alpha,7alpha-diacetoxy-12-keto-delta9(11)-cholenate

Structural Information

Molecular Formula
C29H42O7
SMILES
CC(CCC(=O)OC)C1CCC2C1(C(=O)C=C3C2[C@@H](CC4C3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C
InChI
InChI=1S/C29H42O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h15-16,19-22,24,27H,7-14H2,1-6H3/t16?,19?,20-,21?,22?,24-,27?,28?,29?/m1/s1
InChIKey
HOPKUOLIBKHYMH-IVVQRGKSSA-N
Compound name
methyl 4-[(3R,7R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.29306 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.30034 220.0
[M+Na]+ 525.28228 221.7
[M-H]- 501.28578 222.7
[M+NH4]+ 520.32688 235.0
[M+K]+ 541.25622 219.6
[M+H-H2O]+ 485.29032 214.8
[M+HCOO]- 547.29126 224.5
[M+CH3COO]- 561.30691 246.0
[M+Na-2H]- 523.26773 213.3
[M]+ 502.29251 221.2
[M]- 502.29361 221.2
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.