PubChemLite - Chembl4447177 (C20H34O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CC[C@H]([C@]2(C)O)O)C

InChI

InChI=1S/C20H34O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23)/b13-12+/t14-,15-,16-,18+,19-,20+/m1/s1

InChIKey

JWWWAEIMVGEDRK-CIBQXDHWSA-N

Compound name

(E)-5-[(1S,2R,4aR,5R,6R,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic 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]+	339.25298	181.3
[M+Na]+	361.23492	185.8
[M-H]-	337.23842	180.4
[M+NH4]+	356.27952	200.2
[M+K]+	377.20886	182.2
[M+H-H2O]+	321.24296	178.6
[M+HCOO]-	383.24390	189.1
[M+CH3COO]-	397.25955	208.1
[M+Na-2H]-	359.22037	180.2
[M]+	338.24515	177.4
[M]-	338.24625	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.25298

181.3

[M+Na]+

361.23492

185.8

[M-H]-

337.23842

180.4

[M+NH4]+

356.27952

200.2

[M+K]+

377.20886

182.2

[M+H-H2O]+

321.24296

178.6

[M+HCOO]-

383.24390

189.1

[M+CH3COO]-

397.25955

208.1

[M+Na-2H]-

359.22037

180.2

[M]+

338.24515

177.4

[M]-

338.24625

177.4

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

Chembl4447177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe