CID 15550561

(22e)-3beta-bromo-5alpha-hydroxystigmast-22-en-6-one

Structural Information

Molecular Formula
C29H47BrO2
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)Br)C)O)C)C(C)C
InChI
InChI=1S/C29H47BrO2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,18-25,32H,7,10-17H2,1-6H3/b9-8+/t19-,20-,21+,22+,23-,24+,25+,27-,28-,29+/m1/s1
InChIKey
XIGAJSQDXDXKDR-QKHDKLJISA-N
Compound name
(3S,5R,8S,9S,10R,13R,14S,17R)-3-bromo-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.27594 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.28322 227.0
[M+Na]+ 529.26516 231.1
[M-H]- 505.26866 230.4
[M+NH4]+ 524.30976 246.8
[M+K]+ 545.23910 217.6
[M+H-H2O]+ 489.27320 227.9
[M+HCOO]- 551.27414 227.1
[M+CH3COO]- 565.28979 239.5
[M+Na-2H]- 527.25061 220.0
[M]+ 506.27539 238.2
[M]- 506.27649 238.2
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.