CID 71463695

(7a,17b)-7-(9-bromononyl)estra-1,3,5(10)-triene-3,17-diol

Structural Information

Molecular Formula
C27H41BrO2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCBr
InChI
InChI=1S/C27H41BrO2/c1-27-15-14-23-22-11-10-21(29)18-20(22)17-19(26(23)24(27)12-13-25(27)30)9-7-5-3-2-4-6-8-16-28/h10-11,18-19,23-26,29-30H,2-9,12-17H2,1H3/t19-,23-,24+,25+,26-,27+/m1/s1
InChIKey
ILWDBZWOZQESSY-NJGGNICLSA-N
Compound name
(7R,8R,9S,13S,14S,17S)-7-(9-bromononyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.229 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.23628 222.2
[M+Na]+ 499.21822 227.6
[M-H]- 475.22172 225.5
[M+NH4]+ 494.26282 239.4
[M+K]+ 515.19216 212.6
[M+H-H2O]+ 459.22626 221.2
[M+HCOO]- 521.22720 228.4
[M+CH3COO]- 535.24285 230.9
[M+Na-2H]- 497.20367 219.0
[M]+ 476.22845 237.5
[M]- 476.22955 237.5
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.