Beta-crocetin (C21H26O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC)/C=C/C=C(\C)/C(=O)O

InChI

InChI=1S/C21H26O4/c1-16(12-8-14-18(3)20(22)23)10-6-7-11-17(2)13-9-15-19(4)21(24)25-5/h6-15H,1-5H3,(H,22,23)/b7-6+,12-8+,13-9+,16-10+,17-11+,18-14+,19-15+

InChIKey

DGGQUKOLHQXDLV-QTNXRKSWSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E)-16-methoxy-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic 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]+	343.190376	185.3
[M+Na]+	365.172318	188.0
[M-H]-	341.175824	182.5
[M+NH4]+	360.216923	193.5
[M+K]+	381.146258	182.5
[M+H-H2O]+	325.180360	179.7
[M+HCOO]-	387.181301	191.2
[M+CH3COO]-	401.196951	209.6
[M+Na-2H]-	363.157766	177.3
[M]+	342.18255142	185.5
[M]-	342.18364858	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.190376

185.3

[M+Na]+

365.172318

188.0

[M-H]-

341.175824

182.5

[M+NH4]+

360.216923

193.5

[M+K]+

381.146258

182.5

[M+H-H2O]+

325.180360

179.7

[M+HCOO]-

387.181301

191.2

[M+CH3COO]-

401.196951

209.6

[M+Na-2H]-

363.157766

177.3

[M]+

342.18255142

185.5

[M]-

342.18364858

185.5

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

Beta-crocetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe