PubChemLite - Phillipsiaxanthin/ 1,1'-(oh)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene (C40H52O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(=O)C(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(O)(C)C)\C)\C

InChI

InChI=1S/C40H52O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,43-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+

InChIKey

UERCYYLOKQAWFG-ZDXQBWOGSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione

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]+	597.39382	227.3
[M+Na]+	619.37576	240.5
[M-H]-	595.37926	233.8
[M+NH4]+	614.42036	241.8
[M+K]+	635.34970	243.6
[M+H-H2O]+	579.38380	226.1
[M+HCOO]-	641.38474	227.0
[M+CH3COO]-	655.40039	256.0
[M+Na-2H]-	617.36121	220.5
[M]+	596.38599	227.3
[M]-	596.38709	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.39382

227.3

[M+Na]+

619.37576

240.5

[M-H]-

595.37926

233.8

[M+NH4]+

614.42036

241.8

[M+K]+

635.34970

243.6

[M+H-H2O]+

579.38380

226.1

[M+HCOO]-

641.38474

227.0

[M+CH3COO]-

655.40039

256.0

[M+Na-2H]-

617.36121

220.5

[M]+

596.38599

227.3

[M]-

596.38709

227.3

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

Phillipsiaxanthin/ 1,1'-(oh)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe