Chembl3544635 (C19H30O5)

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)C(=O)O

InChI

InChI=1S/C19H30O5/c1-17(10-15(20)21)12-6-8-18(2)13(7-9-19(18,3)24)11(12)4-5-14(17)16(22)23/h11-14,24H,4-10H2,1-3H3,(H,20,21)(H,22,23)/t11-,12+,13+,14+,17-,18+,19+/m1/s1

InChIKey

NPEFZSJRVCBKQD-DVHZXHDHSA-N

Compound name

(3S,3aS,5aS,6R,7R,9aR,9bS)-6-(carboxymethyl)-3-hydroxy-3,3a,6-trimethyl-1,2,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-7-carboxylic 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]+	339.216596	181.2
[M+Na]+	361.198538	186.0
[M-H]-	337.202044	181.0
[M+NH4]+	356.243143	202.4
[M+K]+	377.172478	182.1
[M+H-H2O]+	321.206580	178.6
[M+HCOO]-	383.207521	188.2
[M+CH3COO]-	397.223171	206.2
[M+Na-2H]-	359.183986	180.3
[M]+	338.20877142	176.4
[M]-	338.20986858	176.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.216596

181.2

[M+Na]+

361.198538

186.0

[M-H]-

337.202044

181.0

[M+NH4]+

356.243143

202.4

[M+K]+

377.172478

182.1

[M+H-H2O]+

321.206580

178.6

[M+HCOO]-

383.207521

188.2

[M+CH3COO]-

397.223171

206.2

[M+Na-2H]-

359.183986

180.3

[M]+

338.20877142

176.4

[M]-

338.20986858

176.4

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

Chembl3544635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe