PubChemLite - Chembl3544586 (C20H32O5)

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)O)CC(=O)O

InChI

InChI=1S/C20H32O5/c1-18(11-17(23)24)12(10-16(21)22)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)25/h12-15,25H,4-11H2,1-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15-,18-,19-,20-/m0/s1

InChIKey

GLMFZHFDUVUNOC-IVEVATEUSA-N

Compound name

2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-6-(carboxymethyl)-3-hydroxy-3,3a,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-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]+	353.23226	185.4
[M+Na]+	375.21420	189.8
[M-H]-	351.21770	185.0
[M+NH4]+	370.25880	206.0
[M+K]+	391.18814	185.7
[M+H-H2O]+	335.22224	182.7
[M+HCOO]-	397.22318	192.1
[M+CH3COO]-	411.23883	209.1
[M+Na-2H]-	373.19965	184.1
[M]+	352.22443	181.0
[M]-	352.22553	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

185.4

[M+Na]+

375.21420

189.8

[M-H]-

351.21770

185.0

[M+NH4]+

370.25880

206.0

[M+K]+

391.18814

185.7

[M+H-H2O]+

335.22224

182.7

[M+HCOO]-

397.22318

192.1

[M+CH3COO]-

411.23883

209.1

[M+Na-2H]-

373.19965

184.1

[M]+

352.22443

181.0

[M]-

352.22553

181.0

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

Chembl3544586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe