PubChemLite - Chrysanthemaxanthin (C40H56O3)

Structural Information

Molecular Formula

SMILES

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

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/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11-,17-13-,19-14+,22-21+,28-15+,29-16+,30-18-,31-20-

InChIKey

JRHJXXLCNATYLS-BGZKMDTMSA-N

Compound name

2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-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	249.6
[M+Na]+	607.41222	254.4
[M+NH4]+	602.45682	255.5
[M+K]+	623.38616	243.5
[M-H]-	583.41572	249.8
[M+Na-2H]-	605.39767	248.8
[M]+	584.42245	250.2
[M]-	584.42355	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43028

249.6

[M+Na]+

607.41222

254.4

[M+NH4]+

602.45682

255.5

[M+K]+

623.38616

243.5

[M-H]-

583.41572

249.8

[M+Na-2H]-

605.39767

248.8

[M]+

584.42245

250.2

[M]-

584.42355

250.2

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

Chrysanthemaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe