PubChemLite - Beta-bixin (C25H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+

InChIKey

RAFGELQLHMBRHD-IFNPSABLSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic 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]+	395.22170	199.6
[M+Na]+	417.20364	209.8
[M-H]-	393.20714	197.1
[M+NH4]+	412.24824	205.6
[M+K]+	433.17758	193.7
[M+H-H2O]+	377.21168	193.6
[M+HCOO]-	439.21262	202.8
[M+CH3COO]-	453.22827	218.5
[M+Na-2H]-	415.18909	189.8
[M]+	394.21387	194.9
[M]-	394.21497	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.22170

199.6

[M+Na]+

417.20364

209.8

[M-H]-

393.20714

197.1

[M+NH4]+

412.24824

205.6

[M+K]+

433.17758

193.7

[M+H-H2O]+

377.21168

193.6

[M+HCOO]-

439.21262

202.8

[M+CH3COO]-

453.22827

218.5

[M+Na-2H]-

415.18909

189.8

[M]+

394.21387

194.9

[M]-

394.21497

194.9

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

Beta-bixin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe