PubChemLite - Cucurbitaxanthin a (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)\C=C\C23C(CC(O2)CC3(C)O)(C)C)/C)/C

InChI

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

InChIKey

LMIFPRVTIOZTJN-NYORYHGYSA-N

Compound name

1-[(1E,3Z,5E,7Z,9Z,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-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	247.0
[M+Na]+	607.41222	249.3
[M+NH4]+	602.45682	253.6
[M+K]+	623.38616	238.9
[M-H]-	583.41572	245.0
[M+Na-2H]-	605.39767	245.2
[M]+	584.42245	246.6
[M]-	584.42355	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43028

247.0

[M+Na]+

607.41222

249.3

[M+NH4]+

602.45682

253.6

[M+K]+

623.38616

238.9

[M-H]-

583.41572

245.0

[M+Na-2H]-

605.39767

245.2

[M]+

584.42245

246.6

[M]-

584.42355

246.6

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

Cucurbitaxanthin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe