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	254.4
[M+Na]+	601.44387	255.0
[M+NH4]+	596.48847	240.4
[M+K]+	617.41781	253.3
[M-H]-	577.44737	254.1
[M+Na-2H]-	599.42932	246.8
[M]+	578.45410	253.6
[M]-	578.45520	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.46193

254.4

[M+Na]+

601.44387

255.0

[M+NH4]+

596.48847

240.4

[M+K]+

617.41781

253.3

[M-H]-

577.44737

254.1

[M+Na-2H]-

599.42932

246.8

[M]+

578.45410

253.6

[M]-

578.45520

253.6

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