CID 162664

Cortolonic acid

Structural Information

Molecular Formula
C21H32O6
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](C(=O)O)O)O)C)O
InChI
InChI=1S/C21H32O6/c1-19-7-5-12(22)9-11(19)3-4-13-14-6-8-21(27,17(24)18(25)26)20(14,2)10-15(23)16(13)19/h11-14,16-17,22,24,27H,3-10H2,1-2H3,(H,25,26)/t11-,12-,13+,14+,16-,17+,19+,20+,21+/m1/s1
InChIKey
WSGDQTSOKWCQOM-MLKYROJOSA-N
Compound name
(2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

380.21988 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22716 191.7
[M+Na]+ 403.20910 195.3
[M-H]- 379.21260 190.2
[M+NH4]+ 398.25370 211.1
[M+K]+ 419.18304 190.7
[M+H-H2O]+ 363.21714 188.5
[M+HCOO]- 425.21808 193.1
[M+CH3COO]- 439.23373 212.8
[M+Na-2H]- 401.19455 189.9
[M]+ 380.21933 183.8
[M]- 380.22043 183.8
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

No patent data available for this compound.