PubChemLite - Chembl198551 (C25H29NO7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)C(=O)OC)/C(=C\CCN2CCOC2=O)/C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C25H29NO7/c1-16-13-18(14-20(23(16)31-4)24(27)32-5)19(7-6-10-26-11-12-33-25(26)28)17-8-9-21(29-2)22(15-17)30-3/h7-9,13-15H,6,10-12H2,1-5H3/b19-7-

InChIKey

OIOGYJCBYVTLEG-GXHLCREISA-N

Compound name

methyl 5-[(E)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate

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]+	456.20168	208.7
[M+Na]+	478.18362	214.3
[M-H]-	454.18712	217.9
[M+NH4]+	473.22822	216.3
[M+K]+	494.15756	213.0
[M+H-H2O]+	438.19166	199.2
[M+HCOO]-	500.19260	226.1
[M+CH3COO]-	514.20825	234.2
[M+Na-2H]-	476.16907	203.8
[M]+	455.19385	216.9
[M]-	455.19495	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.20168

208.7

[M+Na]+

478.18362

214.3

[M-H]-

454.18712

217.9

[M+NH4]+

473.22822

216.3

[M+K]+

494.15756

213.0

[M+H-H2O]+

438.19166

199.2

[M+HCOO]-

500.19260

226.1

[M+CH3COO]-

514.20825

234.2

[M+Na-2H]-

476.16907

203.8

[M]+

455.19385

216.9

[M]-

455.19495

216.9

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

Chembl198551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe