PubChemLite - F-12509a (C21H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C=C(C3=O)O)O)(C)C

InChI

InChI=1S/C21H28O4/c1-12-6-7-17-20(2,3)8-5-9-21(17,4)14(12)10-13-18(24)15(22)11-16(23)19(13)25/h11,14,17,22,25H,1,5-10H2,2-4H3/t14-,17-,21+/m0/s1

InChIKey

KFAYECQGXSDHKU-XXHMAFKTSA-N

Compound name

3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

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]+	345.20604	180.0
[M+Na]+	367.18798	187.0
[M-H]-	343.19148	184.5
[M+NH4]+	362.23258	197.6
[M+K]+	383.16192	182.0
[M+H-H2O]+	327.19602	174.4
[M+HCOO]-	389.19696	191.1
[M+CH3COO]-	403.21261	212.1
[M+Na-2H]-	365.17343	179.1
[M]+	344.19821	175.5
[M]-	344.19931	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

180.0

[M+Na]+

367.18798

187.0

[M-H]-

343.19148

184.5

[M+NH4]+

362.23258

197.6

[M+K]+

383.16192

182.0

[M+H-H2O]+

327.19602

174.4

[M+HCOO]-

389.19696

191.1

[M+CH3COO]-

403.21261

212.1

[M+Na-2H]-

365.17343

179.1

[M]+

344.19821

175.5

[M]-

344.19931

175.5

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

F-12509a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe