PubChemLite - Mutatoxanthin (C40H56O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C2C=C3C(CC(CC3(O2)C)O)(C)C)\C)\C

InChI

InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21-,28-15+,29-16+,30-18+,31-20+

InChIKey

IFYMEZNJCAQUME-MTCCZOJNSA-N

Compound name

2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-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]+	585.43028	245.7
[M+Na]+	607.41222	246.7
[M-H]-	583.41572	247.7
[M+NH4]+	602.45682	255.7
[M+K]+	623.38616	237.6
[M+H-H2O]+	567.42026	241.6
[M+HCOO]-	629.42120	248.6
[M+CH3COO]-	643.43685	258.3
[M+Na-2H]-	605.39767	233.1
[M]+	584.42245	242.4
[M]-	584.42355	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43028

245.7

[M+Na]+

607.41222

246.7

[M-H]-

583.41572

247.7

[M+NH4]+

602.45682

255.7

[M+K]+

623.38616

237.6

[M+H-H2O]+

567.42026

241.6

[M+HCOO]-

629.42120

248.6

[M+CH3COO]-

643.43685

258.3

[M+Na-2H]-

605.39767

233.1

[M]+

584.42245

242.4

[M]-

584.42355

242.4

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

Mutatoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe