PubChemLite - Pyrrhoxanthinol (C37H46O5)

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/C34C(CC(CC3(O4)C)O)(C)C)/C

InChI

InChI=1S/C37H46O5/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)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-

InChIKey

JPHOIGCQEIPBBI-IEMCOIITSA-N

Compound name

(5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)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]+	571.34181	219.7
[M+Na]+	593.32375	228.7
[M+NH4]+	588.36835	224.9
[M+K]+	609.29769	216.8
[M-H]-	569.32725	221.8
[M+Na-2H]-	591.30920	222.5
[M]+	570.33398	222.2
[M]-	570.33508	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.34181

219.7

[M+Na]+

593.32375

228.7

[M+NH4]+

588.36835

224.9

[M+K]+

609.29769

216.8

[M-H]-

569.32725

221.8

[M+Na-2H]-

591.30920

222.5

[M]+

570.33398

222.2

[M]-

570.33508

222.2

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

Pyrrhoxanthinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe