PubChemLite - (9e)-valenciaxanthin (C27H40O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C/C12C(CC(CC1(O2)C)O)(C)C)/CCCO

InChI

InChI=1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16-,21-11+,22-12+,23-14+

InChIKey

FTNZYJHYERPLRL-XKZZBTAKSA-N

Compound name

6-[(1Z,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

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]+	413.30504	200.9
[M+Na]+	435.28698	205.6
[M-H]-	411.29048	202.2
[M+NH4]+	430.33158	211.5
[M+K]+	451.26092	200.5
[M+H-H2O]+	395.29502	198.2
[M+HCOO]-	457.29596	209.0
[M+CH3COO]-	471.31161	224.0
[M+Na-2H]-	433.27243	198.9
[M]+	412.29721	204.4
[M]-	412.29831	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.30504

200.9

[M+Na]+

435.28698

205.6

[M-H]-

411.29048

202.2

[M+NH4]+

430.33158

211.5

[M+K]+

451.26092

200.5

[M+H-H2O]+

395.29502

198.2

[M+HCOO]-

457.29596

209.0

[M+CH3COO]-

471.31161

224.0

[M+Na-2H]-

433.27243

198.9

[M]+

412.29721

204.4

[M]-

412.29831

204.4

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

(9e)-valenciaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe