CID 10928025

Dtxsid101223997

Structural Information

Molecular Formula
C21H29BrO4
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)Br)O)C)O
InChI
InChI=1S/C21H29BrO4/c1-12(23)20(26)9-7-15-16-5-4-13-10-14(24)6-8-18(13,2)21(16,22)17(25)11-19(15,20)3/h10,15-17,25-26H,4-9,11H2,1-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
InChIKey
SGDGHSDACFEDOF-BPSSIEEOSA-N
Compound name
(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-bromo-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1249 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13218 194.6
[M+Na]+ 447.11412 204.1
[M-H]- 423.11762 199.3
[M+NH4]+ 442.15872 219.1
[M+K]+ 463.08806 191.7
[M+H-H2O]+ 407.12216 196.7
[M+HCOO]- 469.12310 199.8
[M+CH3COO]- 483.13875 218.4
[M+Na-2H]- 445.09957 196.6
[M]+ 424.12435 208.5
[M]- 424.12545 208.5
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.