PubChemLite - Sinensiaxanthin (C27H38O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(CC(CC1(O2)C)O)(C)C)/C=C/CO

InChI

InChI=1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+

InChIKey

GMQZSQMIENYQEB-JNOJMRGUSA-N

Compound name

6-[(1E,3E,5E,7E,9E,11E,13E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaenyl]-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]+	411.28938	199.9
[M+Na]+	433.27132	204.9
[M-H]-	409.27482	201.2
[M+NH4]+	428.31592	210.5
[M+K]+	449.24526	199.2
[M+H-H2O]+	393.27936	197.2
[M+HCOO]-	455.28030	208.2
[M+CH3COO]-	469.29595	222.7
[M+Na-2H]-	431.25677	197.8
[M]+	410.28155	202.6
[M]-	410.28265	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.28938

199.9

[M+Na]+

433.27132

204.9

[M-H]-

409.27482

201.2

[M+NH4]+

428.31592

210.5

[M+K]+

449.24526

199.2

[M+H-H2O]+

393.27936

197.2

[M+HCOO]-

455.28030

208.2

[M+CH3COO]-

469.29595

222.7

[M+Na-2H]-

431.25677

197.8

[M]+

410.28155

202.6

[M]-

410.28265

202.6

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

Sinensiaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe