CID 99472

302-97-6

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CCC4=CC(=O)CC[C@]34C
InChI
InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1
InChIKey
YQACAXHKQZCEOI-UDCWSGSHSA-N
Compound name
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

612
Patents

316.20386 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 177.9
[M+Na]+ 339.19308 182.8
[M-H]- 315.19658 180.9
[M+NH4]+ 334.23768 200.2
[M+K]+ 355.16702 177.3
[M+H-H2O]+ 299.20112 172.1
[M+HCOO]- 361.20206 186.5
[M+CH3COO]- 375.21771 186.6
[M+Na-2H]- 337.17853 177.4
[M]+ 316.20331 170.9
[M]- 316.20441 170.9
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.