PubChemLite - Longpene a (C18H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C(\CO)/C(=O)O)(C)C

InChI

InChI=1S/C18H28O3/c1-12-6-7-15-17(2,3)8-5-9-18(15,4)14(12)10-13(11-19)16(20)21/h10,14-15,19H,1,5-9,11H2,2-4H3,(H,20,21)/b13-10+/t14-,15-,18+/m0/s1

InChIKey

WYJJRWBKJLLVHQ-LKZYVYPASA-N

Compound name

(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(hydroxymethyl)prop-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]+	293.21114	170.8
[M+Na]+	315.19308	174.9
[M-H]-	291.19658	171.1
[M+NH4]+	310.23768	190.0
[M+K]+	331.16702	170.8
[M+H-H2O]+	275.20112	166.9
[M+HCOO]-	337.20206	180.9
[M+CH3COO]-	351.21771	200.4
[M+Na-2H]-	313.17853	169.9
[M]+	292.20331	164.7
[M]-	292.20441	164.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

293.21114

170.8

[M+Na]+

315.19308

174.9

[M-H]-

291.19658

171.1

[M+NH4]+

310.23768

190.0

[M+K]+

331.16702

170.8

[M+H-H2O]+

275.20112

166.9

[M+HCOO]-

337.20206

180.9

[M+CH3COO]-

351.21771

200.4

[M+Na-2H]-

313.17853

169.9

[M]+

292.20331

164.7

[M]-

292.20441

164.7

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

Longpene a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe