CID 21636159

7beta-acetoxy-gorgostan-3beta,5alpha,6beta-triol

Structural Information

Molecular Formula
C32H54O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)OC(=O)C)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C32H54O5/c1-17(2)19(4)30(7)16-25(30)18(3)22-9-10-23-26-24(12-13-29(22,23)6)31(8)14-11-21(34)15-32(31,36)28(35)27(26)37-20(5)33/h17-19,21-28,34-36H,9-16H2,1-8H3/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-/m0/s1
InChIKey
KSWPGBOZNQWLFD-AXTSUWAQSA-N
Compound name
[(3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.3971 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.40438 221.2
[M+Na]+ 541.38632 223.7
[M-H]- 517.38982 223.0
[M+NH4]+ 536.43092 233.0
[M+K]+ 557.36026 221.0
[M+H-H2O]+ 501.39436 220.2
[M+HCOO]- 563.39530 216.6
[M+CH3COO]- 577.41095 247.1
[M+Na-2H]- 539.37177 213.6
[M]+ 518.39655 220.0
[M]- 518.39765 220.0
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.