CID 160499

Cortolone

Structural Information

Molecular Formula
C21H34O5
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O
InChI
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1
InChIKey
JXCOSKURGJMQSG-AZQJGLEESA-N
Compound name
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

18
References

158
Patents

366.24063 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 190.9
[M+Na]+ 389.22985 194.7
[M-H]- 365.23335 189.5
[M+NH4]+ 384.27445 211.1
[M+K]+ 405.20379 189.2
[M+H-H2O]+ 349.23789 187.0
[M+HCOO]- 411.23883 193.0
[M+CH3COO]- 425.25448 210.1
[M+Na-2H]- 387.21530 189.5
[M]+ 366.24008 182.7
[M]- 366.24118 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe