PubChemLite - 4-ketoalloxanthin (C40H50O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1

InChIKey

MMOXINAUTUSUTD-RREWOKSTSA-N

Compound name

(6S)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-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]+	579.38328	235.5
[M+Na]+	601.36522	243.5
[M-H]-	577.36872	236.9
[M+NH4]+	596.40982	240.8
[M+K]+	617.33916	230.0
[M+H-H2O]+	561.37326	223.1
[M+HCOO]-	623.37420	234.0
[M+CH3COO]-	637.38985	256.3
[M+Na-2H]-	599.35067	222.8
[M]+	578.37545	225.0
[M]-	578.37655	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.38328

235.5

[M+Na]+

601.36522

243.5

[M-H]-

577.36872

236.9

[M+NH4]+

596.40982

240.8

[M+K]+

617.33916

230.0

[M+H-H2O]+

561.37326

223.1

[M+HCOO]-

623.37420

234.0

[M+CH3COO]-

637.38985

256.3

[M+Na-2H]-

599.35067

222.8

[M]+

578.37545

225.0

[M]-

578.37655

225.0

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

4-ketoalloxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe