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	227.8
[M+Na]+	589.40157	242.4
[M-H]-	565.40507	228.5
[M+NH4]+	584.44617	238.5
[M+K]+	605.37551	242.1
[M+H-H2O]+	549.40961	235.9
[M+HCOO]-	611.41055	236.2
[M+CH3COO]-	625.42620	255.7
[M+Na-2H]-	587.38702	220.5
[M]+	566.41180	227.1
[M]-	566.41290	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

227.8

[M+Na]+

589.40157

242.4

[M-H]-

565.40507

228.5

[M+NH4]+

584.44617

238.5

[M+K]+

605.37551

242.1

[M+H-H2O]+

549.40961

235.9

[M+HCOO]-

611.41055

236.2

[M+CH3COO]-

625.42620

255.7

[M+Na-2H]-

587.38702

220.5

[M]+

566.41180

227.1

[M]-

566.41290

227.1

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