PubChemLite - 2'-dehydroplectaniaxanthin (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/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)O)/C)/C

InChI

InChI=1S/C40H54O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+

InChIKey

XSEQEJQPEDASKY-RCMIEKQSSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-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]+	567.41963	231.9
[M+Na]+	589.40157	237.4
[M+NH4]+	584.44617	232.8
[M+K]+	605.37551	234.0
[M-H]-	565.40507	227.8
[M+Na-2H]-	587.38702	235.9
[M]+	566.41180	231.4
[M]-	566.41290	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

231.9

[M+Na]+

589.40157

237.4

[M+NH4]+

584.44617

232.8

[M+K]+

605.37551

234.0

[M-H]-

565.40507

227.8

[M+Na-2H]-

587.38702

235.9

[M]+

566.41180

231.4

[M]-

566.41290

231.4

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

2'-dehydroplectaniaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe