PubChemLite - Diatoxanthin 3,6-epoxide (C40H54O3)

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/C40H54O3/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/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+

InChIKey

QOCBLJWPUILPNE-RQCOEWNJSA-N

Compound name

1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-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]+	583.41458	248.6
[M+Na]+	605.39652	255.8
[M-H]-	581.40002	249.0
[M+NH4]+	600.44112	261.9
[M+K]+	621.37046	239.5
[M+H-H2O]+	565.40456	241.2
[M+HCOO]-	627.40550	248.9
[M+CH3COO]-	641.42115	254.4
[M+Na-2H]-	603.38197	237.1
[M]+	582.40675	242.4
[M]-	582.40785	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.41458

248.6

[M+Na]+

605.39652

255.8

[M-H]-

581.40002

249.0

[M+NH4]+

600.44112

261.9

[M+K]+

621.37046

239.5

[M+H-H2O]+

565.40456

241.2

[M+HCOO]-

627.40550

248.9

[M+CH3COO]-

641.42115

254.4

[M+Na-2H]-

603.38197

237.1

[M]+

582.40675

242.4

[M]-

582.40785

242.4

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

Diatoxanthin 3,6-epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe