CID 70700526

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

Structural Information

Molecular Formula
C29H43BrO3
SMILES
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCBr)C
InChI
InChI=1S/C29H43BrO3/c1-20(31)33-27-14-13-26-28-21(10-8-6-4-3-5-7-9-17-30)18-22-19-23(32)11-12-24(22)25(28)15-16-29(26,27)2/h11-12,19,21,25-28,32H,3-10,13-18H2,1-2H3/t21-,25-,26+,27+,28-,29+/m1/s1
InChIKey
KFPTYJLFIUUHEJ-LIHJZYAESA-N
Compound name
[(7R,8R,9S,13S,14S,17S)-7-(9-bromononyl)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.23956 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.24684 232.5
[M+Na]+ 541.22878 237.1
[M-H]- 517.23228 236.6
[M+NH4]+ 536.27338 248.4
[M+K]+ 557.20272 223.2
[M+H-H2O]+ 501.23682 231.1
[M+HCOO]- 563.23776 238.6
[M+CH3COO]- 577.25341 240.0
[M+Na-2H]- 539.21423 227.8
[M]+ 518.23901 250.0
[M]- 518.24011 250.0
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.