PubChemLite - Anhydroeschscholtzxanthin (C40H50)

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\2/C(C=CC=C2C)(C)C)/C)/C)\C)\C)(C)C

InChI

InChI=1S/C40H50/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-30H,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+,37-27+,38-28+

InChIKey

PWZXLDMNUZDPKS-VDISQYCASA-N

Compound name

(6E)-1,5,5-trimethyl-6-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohexa-1,3-diene

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]+	531.39852	231.4
[M+Na]+	553.38046	233.3
[M-H]-	529.38396	235.0
[M+NH4]+	548.42506	241.6
[M+K]+	569.35440	221.1
[M+H-H2O]+	513.38850	224.3
[M+HCOO]-	575.38944	242.4
[M+CH3COO]-	589.40509	252.6
[M+Na-2H]-	551.36591	220.1
[M]+	530.39069	229.0
[M]-	530.39179	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.39852

231.4

[M+Na]+

553.38046

233.3

[M-H]-

529.38396

235.0

[M+NH4]+

548.42506

241.6

[M+K]+

569.35440

221.1

[M+H-H2O]+

513.38850

224.3

[M+HCOO]-

575.38944

242.4

[M+CH3COO]-

589.40509

252.6

[M+Na-2H]-

551.36591

220.1

[M]+

530.39069

229.0

[M]-

530.39179

229.0

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

Anhydroeschscholtzxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe