PubChemLite - Chembl106652 (C35H48O8)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1C)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)C)OCCC)C(=O)OCCC)C(=O)OCCC

InChI

InChI=1S/C35H48O8/c1-8-16-40-32-24(5)20-26(22-29(32)34(37)42-18-10-3)28(14-12-13-15-31(36)39-7)27-21-25(6)33(41-17-9-2)30(23-27)35(38)43-19-11-4/h14,20-23H,8-13,15-19H2,1-7H3

InChIKey

KHWXQIIVXIJOCH-UHFFFAOYSA-N

Compound name

propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate

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]+	597.34218	249.5
[M+Na]+	619.32412	251.1
[M-H]-	595.32762	254.2
[M+NH4]+	614.36872	239.6
[M+K]+	635.29806	248.8
[M+H-H2O]+	579.33216	238.7
[M+HCOO]-	641.33310	244.6
[M+CH3COO]-	655.34875	264.7
[M+Na-2H]-	617.30957	238.9
[M]+	596.33435	264.0
[M]-	596.33545	264.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.34218

249.5

[M+Na]+

619.32412

251.1

[M-H]-

595.32762

254.2

[M+NH4]+

614.36872

239.6

[M+K]+

635.29806

248.8

[M+H-H2O]+

579.33216

238.7

[M+HCOO]-

641.33310

244.6

[M+CH3COO]-

655.34875

264.7

[M+Na-2H]-

617.30957

238.9

[M]+

596.33435

264.0

[M]-

596.33545

264.0

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

Chembl106652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe