PubChemLite - Reticulataxanthin (C33H44O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(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/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18-

InChIKey

JNRFHJQRIUJTNO-DBTGPYIJSA-N

Compound name

(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-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]+	473.34142	218.7
[M+Na]+	495.32336	219.7
[M-H]-	471.32686	217.9
[M+NH4]+	490.36796	228.5
[M+K]+	511.29730	209.9
[M+H-H2O]+	455.33140	213.3
[M+HCOO]-	517.33234	228.5
[M+CH3COO]-	531.34799	238.6
[M+Na-2H]-	493.30881	206.4
[M]+	472.33359	216.3
[M]-	472.33469	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.34142

218.7

[M+Na]+

495.32336

219.7

[M-H]-

471.32686

217.9

[M+NH4]+

490.36796

228.5

[M+K]+

511.29730

209.9

[M+H-H2O]+

455.33140

213.3

[M+HCOO]-

517.33234

228.5

[M+CH3COO]-

531.34799

238.6

[M+Na-2H]-

493.30881

206.4

[M]+

472.33359

216.3

[M]-

472.33469

216.3

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

Reticulataxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe