PubChemLite - Pectenoxanthin (C40H52O2)

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#CC2=C(CC(CC2(C)C)O)C)\C)\C)/C)/C

InChI

InChI=1S/C40H52O2/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/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+

InChIKey

DVICWXUADSCSLL-PJQROKOUSA-N

Compound name

4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-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]+	565.40398	226.5
[M+Na]+	587.38592	232.1
[M+NH4]+	582.43052	225.0
[M+K]+	603.35986	218.6
[M-H]-	563.38942	214.5
[M+Na-2H]-	585.37137	221.8
[M]+	564.39615	222.6
[M]-	564.39725	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.40398

226.5

[M+Na]+

587.38592

232.1

[M+NH4]+

582.43052

225.0

[M+K]+

603.35986

218.6

[M-H]-

563.38942

214.5

[M+Na-2H]-

585.37137

221.8

[M]+

564.39615

222.6

[M]-

564.39725

222.6

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

Pectenoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe