PubChemLite - Idoxanthin (C40H54O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1O)O)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(/C)\C=C/C=C(/C)\C=C\C2=C(C(=O)C(CC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13-,18-14-,23-21+,24-22+,27-15+,28-16-,29-19-,30-20-

InChIKey

DNKQGUYVWUAYIE-BNNCDEBLSA-N

Compound name

3-[(1E,3Z,5Z,7Z,9E,11E,13Z,15Z,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-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]+	599.40948	251.6
[M+Na]+	621.39142	257.0
[M+NH4]+	616.43602	245.6
[M+K]+	637.36536	248.3
[M-H]-	597.39492	244.3
[M+Na-2H]-	619.37687	249.5
[M]+	598.40165	251.2
[M]-	598.40275	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.40948

251.6

[M+Na]+

621.39142

257.0

[M+NH4]+

616.43602

245.6

[M+K]+

637.36536

248.3

[M-H]-

597.39492

244.3

[M+Na-2H]-

619.37687

249.5

[M]+

598.40165

251.2

[M]-

598.40275

251.2

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

Idoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe