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	216.4
[M+Na]+	479.32842	217.1
[M-H]-	455.33192	216.7
[M+NH4]+	474.37302	227.4
[M+K]+	495.30236	207.2
[M+H-H2O]+	439.33646	210.4
[M+HCOO]-	501.33740	227.6
[M+CH3COO]-	515.35305	237.7
[M+Na-2H]-	477.31387	205.0
[M]+	456.33865	214.0
[M]-	456.33975	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.34648

216.4

[M+Na]+

479.32842

217.1

[M-H]-

455.33192

216.7

[M+NH4]+

474.37302

227.4

[M+K]+

495.30236

207.2

[M+H-H2O]+

439.33646

210.4

[M+HCOO]-

501.33740

227.6

[M+CH3COO]-

515.35305

237.7

[M+Na-2H]-

477.31387

205.0

[M]+

456.33865

214.0

[M]-

456.33975

214.0

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