PubChemLite - Crocetin (C20H24O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+

InChIKey

PANKHBYNKQNAHN-MQQNZMFNSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic 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]+	329.17473	184.0
[M+Na]+	351.15667	188.2
[M+NH4]+	346.20127	183.0
[M+K]+	367.13061	182.6
[M-H]-	327.16017	180.0
[M+Na-2H]-	349.14212	179.4
[M]+	328.16690	181.7
[M]-	328.16800	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.17473

184.0

[M+Na]+

351.15667

188.2

[M+NH4]+

346.20127

183.0

[M+K]+

367.13061

182.6

[M-H]-

327.16017

180.0

[M+Na-2H]-

349.14212

179.4

[M]+

328.16690

181.7

[M]-

328.16800

181.7

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

Crocetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe