CID 14550546

19041-66-8

Structural Information

Molecular Formula
C26H30O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=CC(=O)C=C[C@]35C
InChI
InChI=1S/C26H30O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,12,14,16,20-23H,8-11,13,15H2,1-2H3/t20-,21-,22-,23-,25-,26-/m0/s1
InChIKey
QYOIZDDZJSQWGQ-IXKNJLPQSA-N
Compound name
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.21948 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.22676 198.3
[M+Na]+ 413.20870 203.2
[M-H]- 389.21220 205.6
[M+NH4]+ 408.25330 217.5
[M+K]+ 429.18264 196.8
[M+H-H2O]+ 373.21674 188.9
[M+HCOO]- 435.21768 209.1
[M+CH3COO]- 449.23333 206.4
[M+Na-2H]- 411.19415 197.4
[M]+ 390.21893 193.6
[M]- 390.22003 193.6
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.