Prenigroxanthin (C40H56O3)

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/C2(C(=C)CC(CC2(C)C)O)O)/C)/C

InChI

InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-24,35-36,41-43H,6,25-28H2,1-5,7-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+

InChIKey

DARXCJZXRPHHRN-IMJKPWSQSA-N

Compound name

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-6-methylidenecyclohexane-1,4-diol

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]+	585.430276	238.1
[M+Na]+	607.412218	238.3
[M-H]-	583.415724	237.0
[M+NH4]+	602.456823	246.1
[M+K]+	623.386158	227.7
[M+H-H2O]+	567.420260	234.6
[M+HCOO]-	629.421201	240.8
[M+CH3COO]-	643.436851	256.3
[M+Na-2H]-	605.397666	224.6
[M]+	584.42245142	231.9
[M]-	584.42354858	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.430276

238.1

[M+Na]+

607.412218

238.3

[M-H]-

583.415724

237.0

[M+NH4]+

602.456823

246.1

[M+K]+

623.386158

227.7

[M+H-H2O]+

567.420260

234.6

[M+HCOO]-

629.421201

240.8

[M+CH3COO]-

643.436851

256.3

[M+Na-2H]-

605.397666

224.6

[M]+

584.42245142

231.9

[M]-

584.42354858

231.9

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

Prenigroxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe