PubChemLite - Pyrrhoxanthin (C39H48O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)OC(=O)C)(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C\2/C=C(C(=O)O2)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C

InChI

InChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-33(43-29(4)40)25-36(34,5)6)14-12-10-11-13-15-27(2)20-32-22-30(35(42)44-32)18-19-39-37(7,8)23-31(41)24-38(39,9)45-39/h10-15,18-20,22,31,33,41H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t31-,33+,38+,39-/m0/s1

InChIKey

YDSRGWPRPWTZCK-CHOIYNEVSA-N

Compound name

[(1R)-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

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]+	613.35238	234.1
[M+Na]+	635.33432	247.6
[M-H]-	611.33782	242.4
[M+NH4]+	630.37892	241.1
[M+K]+	651.30826	235.7
[M+H-H2O]+	595.34236	229.0
[M+HCOO]-	657.34330	236.6
[M+CH3COO]-	671.35895	260.3
[M+Na-2H]-	633.31977	228.9
[M]+	612.34455	236.6
[M]-	612.34565	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.35238

234.1

[M+Na]+

635.33432

247.6

[M-H]-

611.33782

242.4

[M+NH4]+

630.37892

241.1

[M+K]+

651.30826

235.7

[M+H-H2O]+

595.34236

229.0

[M+HCOO]-

657.34330

236.6

[M+CH3COO]-

671.35895

260.3

[M+Na-2H]-

633.31977

228.9

[M]+

612.34455

236.6

[M]-

612.34565

236.6

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

Pyrrhoxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe