Chembl3544585 (C21H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O5/c1-19(9-8-17(22)23)13(12-18(24)25)4-5-14-15(19)6-10-20(2)16(14)7-11-21(20,3)26/h13-16,26H,4-12H2,1-3H3,(H,22,23)(H,24,25)/t13-,14+,15-,16-,19-,20-,21-/m0/s1

InChIKey

XJUWUPPPXWMHAF-PHALZCCXSA-N

Compound name

3-[(3S,3aS,5aS,6S,7S,9aR,9bS)-7-(carboxymethyl)-3-hydroxy-3,3a,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic 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]+	367.247906	189.7
[M+Na]+	389.229848	193.6
[M-H]-	365.233354	189.1
[M+NH4]+	384.274453	209.7
[M+K]+	405.203788	189.4
[M+H-H2O]+	349.237890	186.8
[M+HCOO]-	411.238831	196.0
[M+CH3COO]-	425.254481	212.0
[M+Na-2H]-	387.215296	187.8
[M]+	366.24008142	185.5
[M]-	366.24117858	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.247906

189.7

[M+Na]+

389.229848

193.6

[M-H]-

365.233354

189.1

[M+NH4]+

384.274453

209.7

[M+K]+

405.203788

189.4

[M+H-H2O]+

349.237890

186.8

[M+HCOO]-

411.238831

196.0

[M+CH3COO]-

425.254481

212.0

[M+Na-2H]-

387.215296

187.8

[M]+

366.24008142

185.5

[M]-

366.24117858

185.5

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

Chembl3544585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe