PubChemLite - Lycoxanthin (C40H56O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/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)/CC/C=C(\C)/CO)/C)/C)/C)C

InChI

InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+

InChIKey

IFTRFNLCKUZSNG-SFEKFZNLSA-N

Compound name

(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol

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]+	553.44038	234.1
[M+Na]+	575.42232	249.2
[M-H]-	551.42582	232.6
[M+NH4]+	570.46692	244.9
[M+K]+	591.39626	250.4
[M+H-H2O]+	535.43036	236.7
[M+HCOO]-	597.43130	232.2
[M+CH3COO]-	611.44695	254.3
[M+Na-2H]-	573.40777	226.9
[M]+	552.43255	231.7
[M]-	552.43365	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

234.1

[M+Na]+

575.42232

249.2

[M-H]-

551.42582

232.6

[M+NH4]+

570.46692

244.9

[M+K]+

591.39626

250.4

[M+H-H2O]+

535.43036

236.7

[M+HCOO]-

597.43130

232.2

[M+CH3COO]-

611.44695

254.3

[M+Na-2H]-

573.40777

226.9

[M]+

552.43255

231.7

[M]-

552.43365

231.7

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

Lycoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe