PubChemLite - Citranaxanthin (C33H44O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C)/C)/C

InChI

InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+

InChIKey

PRDJTOVRIHGKNU-ZWERVMMHSA-N

Compound name

(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

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]+	457.34648	223.6
[M+Na]+	479.32842	230.0
[M+NH4]+	474.37302	215.1
[M+K]+	495.30236	219.5
[M-H]-	455.33192	221.7
[M+Na-2H]-	477.31387	222.6
[M]+	456.33865	223.5
[M]-	456.33975	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.34648

223.6

[M+Na]+

479.32842

230.0

[M+NH4]+

474.37302

215.1

[M+K]+

495.30236

219.5

[M-H]-

455.33192

221.7

[M+Na-2H]-

477.31387

222.6

[M]+

456.33865

223.5

[M]-

456.33975

223.5

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

Citranaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe