PubChemLite - Cortolic acid (C21H34O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](C(=O)O)O)O)C)O)O

InChI

InChI=1S/C21H34O6/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/h11-17,22-24,27H,3-10H2,1-2H3,(H,25,26)/t11-,12-,13+,14+,15+,16-,17-,19+,20+,21+/m1/s1

InChIKey

OLMLRNWYSYNMBM-RIEHMIHFSA-N

Compound name

(2S)-2-hydroxy-2-[(3R,5R,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	383.24281	193.6
[M+Na]+	405.22475	196.6
[M-H]-	381.22825	190.8
[M+NH4]+	400.26935	212.4
[M+K]+	421.19869	191.9
[M+H-H2O]+	365.23279	190.7
[M+HCOO]-	427.23373	193.3
[M+CH3COO]-	441.24938	211.5
[M+Na-2H]-	403.21020	191.4
[M]+	382.23498	184.8
[M]-	382.23608	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.24281

193.6

[M+Na]+

405.22475

196.6

[M-H]-

381.22825

190.8

[M+NH4]+

400.26935

212.4

[M+K]+

421.19869

191.9

[M+H-H2O]+

365.23279

190.7

[M+HCOO]-

427.23373

193.3

[M+CH3COO]-

441.24938

211.5

[M+Na-2H]-

403.21020

191.4

[M]+

382.23498

184.8

[M]-

382.23608

184.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cortolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe