PubChemLite - Rhodoxanthin (C40H50O2)

Structural Information

Molecular Formula

SMILES

CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C

InChI

InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-

InChIKey

VWXMLZQUDPCJPL-ZDHAIZATSA-N

Compound name

(4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-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]+	563.38838	230.9
[M+Na]+	585.37032	233.0
[M-H]-	561.37382	234.3
[M+NH4]+	580.41492	239.9
[M+K]+	601.34426	221.8
[M+H-H2O]+	545.37836	225.1
[M+HCOO]-	607.37930	239.8
[M+CH3COO]-	621.39495	258.7
[M+Na-2H]-	583.35577	217.8
[M]+	562.38055	228.1
[M]-	562.38165	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.38838

230.9

[M+Na]+

585.37032

233.0

[M-H]-

561.37382

234.3

[M+NH4]+

580.41492

239.9

[M+K]+

601.34426

221.8

[M+H-H2O]+

545.37836

225.1

[M+HCOO]-

607.37930

239.8

[M+CH3COO]-

621.39495

258.7

[M+Na-2H]-

583.35577

217.8

[M]+

562.38055

228.1

[M]-

562.38165

228.1

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

Rhodoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe