PubChemLite - 4-oxogazaniaxanthin (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1=O)O)(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)/C

InChI

InChI=1S/C40H54O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-12,14-19,21-28,38,41H,13,20,29H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+

InChIKey

BHDQEDUHXBQKIH-APUCIYKZSA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-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]+	567.41963	234.6
[M+Na]+	589.40157	249.1
[M-H]-	565.40507	233.8
[M+NH4]+	584.44617	244.4
[M+K]+	605.37551	227.9
[M+H-H2O]+	549.40961	234.7
[M+HCOO]-	611.41055	242.5
[M+CH3COO]-	625.42620	258.3
[M+Na-2H]-	587.38702	223.4
[M]+	566.41180	232.3
[M]-	566.41290	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

234.6

[M+Na]+

589.40157

249.1

[M-H]-

565.40507

233.8

[M+NH4]+

584.44617

244.4

[M+K]+

605.37551

227.9

[M+H-H2O]+

549.40961

234.7

[M+HCOO]-

611.41055

242.5

[M+CH3COO]-

625.42620

258.3

[M+Na-2H]-

587.38702

223.4

[M]+

566.41180

232.3

[M]-

566.41290

232.3

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

4-oxogazaniaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe