CID 10601630

(22r,23r)-3beta-acetoxy-22,23-dihydroxy-5alpha-stigmastan-6-one

Structural Information

Molecular Formula
C31H52O5
SMILES
CC[C@H]([C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O)O)C(C)C
InChI
InChI=1S/C31H52O5/c1-8-21(17(2)3)29(35)28(34)18(4)23-9-10-24-22-16-27(33)26-15-20(36-19(5)32)11-13-31(26,7)25(22)12-14-30(23,24)6/h17-18,20-26,28-29,34-35H,8-16H2,1-7H3/t18-,20-,21-,22-,23+,24-,25-,26+,28+,29+,30+,31+/m0/s1
InChIKey
SOSKZHPSLWUECB-ZEZIMPAFSA-N
Compound name
[(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

504.38147 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.38875 227.9
[M+Na]+ 527.37069 225.4
[M-H]- 503.37419 226.6
[M+NH4]+ 522.41529 241.1
[M+K]+ 543.34463 222.4
[M+H-H2O]+ 487.37873 223.9
[M+HCOO]- 549.37967 224.5
[M+CH3COO]- 563.39532 246.7
[M+Na-2H]- 525.35614 216.0
[M]+ 504.38092 221.7
[M]- 504.38202 221.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.