PubChemLite - Isomurisolenin (C35H62O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C(CC/C=C/CCCCCCC2CC(C(=O)O2)CC(=O)C)O)O

InChI

InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h14,17,29-34,37-38H,3-13,15-16,18-27H2,1-2H3/b17-14+

InChIKey

YFCCZVVITZJHSQ-SAPNQHFASA-N

Compound name

5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-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]+	579.46193	260.0
[M+Na]+	601.44387	254.5
[M-H]-	577.44737	260.6
[M+NH4]+	596.48847	262.6
[M+K]+	617.41781	250.4
[M+H-H2O]+	561.45191	252.6
[M+HCOO]-	623.45285	266.6
[M+CH3COO]-	637.46850	255.7
[M+Na-2H]-	599.42932	245.0
[M]+	578.45410	265.3
[M]-	578.45520	265.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.46193

260.0

[M+Na]+

601.44387

254.5

[M-H]-

577.44737

260.6

[M+NH4]+

596.48847

262.6

[M+K]+

617.41781

250.4

[M+H-H2O]+

561.45191

252.6

[M+HCOO]-

623.45285

266.6

[M+CH3COO]-

637.46850

255.7

[M+Na-2H]-

599.42932

245.0

[M]+

578.45410

265.3

[M]-

578.45520

265.3

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

Isomurisolenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe