Chembl3544565 (C21H32O6)

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)CC(=O)C(=O)O)CC(=O)O

InChI

InChI=1S/C21H32O6/c1-19(11-16(22)18(25)26)12(10-17(23)24)4-5-13-14(19)6-8-20(2)15(13)7-9-21(20,3)27/h12-15,27H,4-11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14-,15-,19-,20-,21-/m0/s1

InChIKey

XMNNXNJNKKPLGA-DARNACAXSA-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]-2-oxopropanoic 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]+	381.227156	190.3
[M+Na]+	403.209098	194.0
[M-H]-	379.212604	189.6
[M+NH4]+	398.253703	209.4
[M+K]+	419.183038	190.6
[M+H-H2O]+	363.217140	187.9
[M+HCOO]-	425.218081	195.9
[M+CH3COO]-	439.233731	214.6
[M+Na-2H]-	401.194546	187.9
[M]+	380.21933142	186.4
[M]-	380.22042858	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.227156

190.3

[M+Na]+

403.209098

194.0

[M-H]-

379.212604

189.6

[M+NH4]+

398.253703

209.4

[M+K]+

419.183038

190.6

[M+H-H2O]+

363.217140

187.9

[M+HCOO]-

425.218081

195.9

[M+CH3COO]-

439.233731

214.6

[M+Na-2H]-

401.194546

187.9

[M]+

380.21933142

186.4

[M]-

380.22042858

186.4

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

Chembl3544565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe