PubChemLite - Antheraxanthin (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(CC2(O3)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(42)28-39(40,10)43-40/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

OFNSUWBAQRCHAV-SPHDKFQHSA-N

Compound name

6-[(1E,3Z,5E,7E,9E,11Z,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]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-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	238.0
[M+Na]+	607.41222	245.3
[M+NH4]+	602.45682	245.7
[M+K]+	623.38616	233.0
[M-H]-	583.41572	245.5
[M+Na-2H]-	605.39767	242.3
[M]+	584.42245	242.5
[M]-	584.42355	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43028

238.0

[M+Na]+

607.41222

245.3

[M+NH4]+

602.45682

245.7

[M+K]+

623.38616

233.0

[M-H]-

583.41572

245.5

[M+Na-2H]-

605.39767

242.3

[M]+

584.42245

242.5

[M]-

584.42355

242.5

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

Antheraxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe