CID 10602178

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

Structural Information

Molecular Formula
C29H49BrO3
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)Br)C)C)O)O)C(C)C
InChI
InChI=1S/C29H49BrO3/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKey
CGHQJFQTTZPWBG-KBEVHYEMSA-N
Compound name
(3S,5S,8S,9S,10R,13S,14S,17R)-3-bromo-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

524.2865 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.29378 233.3
[M+Na]+ 547.27572 234.5
[M-H]- 523.27922 234.8
[M+NH4]+ 542.32032 249.5
[M+K]+ 563.24966 222.7
[M+H-H2O]+ 507.28376 234.6
[M+HCOO]- 569.28470 229.8
[M+CH3COO]- 583.30035 242.8
[M+Na-2H]- 545.26117 222.9
[M]+ 524.28595 243.3
[M]- 524.28705 243.3
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.