PubChemLite - Hydratopyrrhoxanthinol (C37H48O6)

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/2\C=C(C(=O)O2)/C=C/C3(C(CC(CC3(C)O)O)(C)C)O)/C

InChI

InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+

InChIKey

NKLWCOIOKXMOKC-FSEXIHCTSA-N

Compound name

(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-one

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]+	589.35238	222.3
[M+Na]+	611.33432	227.4
[M+NH4]+	606.37892	224.7
[M+K]+	627.30826	215.5
[M-H]-	587.33782	214.6
[M+Na-2H]-	609.31977	222.1
[M]+	588.34455	220.0
[M]-	588.34565	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.35238

222.3

[M+Na]+

611.33432

227.4

[M+NH4]+

606.37892

224.7

[M+K]+

627.30826

215.5

[M-H]-

587.33782

214.6

[M+Na-2H]-

609.31977

222.1

[M]+

588.34455

220.0

[M]-

588.34565

220.0

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

Hydratopyrrhoxanthinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe