CID 87167485

(3beta,5beta,6beta,7alpha,15alpha,16alpha)-7-bromo-3-(2,2-dimethyl-1-oxopropoxy)-5,6-epoxydihydro-3'h-cycloprop[15,16]androst-15-en-17-one

Structural Information

Molecular Formula
C25H35BrO4
SMILES
C[C@]12CC[C@@H](C[C@@]13[C@H](O3)[C@H]([C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6C5=O)C)Br)OC(=O)C(C)(C)C
InChI
InChI=1S/C25H35BrO4/c1-22(2,3)21(28)29-12-6-9-24(5)15-7-8-23(4)17(13-10-14(13)19(23)27)16(15)18(26)20-25(24,11-12)30-20/h12-18,20H,6-11H2,1-5H3/t12-,13+,14-,15-,16+,17-,18-,20+,23-,24+,25+/m0/s1
InChIKey
NJOBSSPFBRMYST-DNLFMSLGSA-N
Compound name
[(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-bromo-2,17-dimethyl-16-oxo-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-5-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

478.17188 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.17916 214.4
[M+Na]+ 501.16110 222.5
[M-H]- 477.16460 221.9
[M+NH4]+ 496.20570 224.9
[M+K]+ 517.13504 215.9
[M+H-H2O]+ 461.16914 216.7
[M+HCOO]- 523.17008 212.5
[M+CH3COO]- 537.18573 220.6
[M+Na-2H]- 499.14655 213.7
[M]+ 478.17133 233.5
[M]- 478.17243 233.5
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

patents stripe