PubChemLite - Nonaflavuxanthin (C45H64O)

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

InChI

InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+

InChIKey

DVCGBQVEWVCRNX-WJDABEKTSA-N

Compound name

(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-prop-1-en-2-yltetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-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]+	621.50298	244.6
[M+Na]+	643.48492	260.4
[M-H]-	619.48842	245.0
[M+NH4]+	638.52952	258.8
[M+K]+	659.45886	264.4
[M+H-H2O]+	603.49296	248.0
[M+HCOO]-	665.49390	237.0
[M+CH3COO]-	679.50955	268.8
[M+Na-2H]-	641.47037	237.6
[M]+	620.49515	242.4
[M]-	620.49625	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.50298

244.6

[M+Na]+

643.48492

260.4

[M-H]-

619.48842

245.0

[M+NH4]+

638.52952

258.8

[M+K]+

659.45886

264.4

[M+H-H2O]+

603.49296

248.0

[M+HCOO]-

665.49390

237.0

[M+CH3COO]-

679.50955

268.8

[M+Na-2H]-

641.47037

237.6

[M]+

620.49515

242.4

[M]-

620.49625

242.4

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

Nonaflavuxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe