PubChemLite - Tangeraxanthin (C34H44O2)

Structural Information

Molecular Formula

SMILES

CC\1=CC(CC(/C1=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)(C)C)O

InChI

InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9-,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22-,33-23+

InChIKey

KQBKJSVYIBRYNQ-KKMFPEKASA-N

Compound name

(3E,5E,7E,9E,11Z,13E,15E,17E,19Z,21Z)-21-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene)-6,10,15,19-tetramethylhenicosa-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]+	485.34142	221.0
[M+Na]+	507.32336	222.0
[M-H]-	483.32686	220.1
[M+NH4]+	502.36796	230.3
[M+K]+	523.29730	211.3
[M+H-H2O]+	467.33140	215.6
[M+HCOO]-	529.33234	230.8
[M+CH3COO]-	543.34799	240.2
[M+Na-2H]-	505.30881	208.4
[M]+	484.33359	218.2
[M]-	484.33469	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.34142

221.0

[M+Na]+

507.32336

222.0

[M-H]-

483.32686

220.1

[M+NH4]+

502.36796

230.3

[M+K]+

523.29730

211.3

[M+H-H2O]+

467.33140

215.6

[M+HCOO]-

529.33234

230.8

[M+CH3COO]-

543.34799

240.2

[M+Na-2H]-

505.30881

208.4

[M]+

484.33359

218.2

[M]-

484.33469

218.2

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

Tangeraxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe