PubChemLite - Diatoxanthin (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

InChIKey

HNYJHQMUSVNWPV-DRCJTWAYSA-N

Compound name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-en-1-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]+	567.41963	236.3
[M+Na]+	589.40157	243.0
[M+NH4]+	584.44617	237.4
[M+K]+	605.37551	228.8
[M-H]-	565.40507	228.1
[M+Na-2H]-	587.38702	233.8
[M]+	566.41180	233.9
[M]-	566.41290	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

236.3

[M+Na]+

589.40157

243.0

[M+NH4]+

584.44617

237.4

[M+K]+

605.37551

228.8

[M-H]-

565.40507

228.1

[M+Na-2H]-

587.38702

233.8

[M]+

566.41180

233.9

[M]-

566.41290

233.9

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

Diatoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe