PubChemLite - Nsc619795 (C25H29NO7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OC(CN(C)C(=O)OCC=C)C1(C=CC(=O)C=C1)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C25H29NO7/c1-6-13-30-23(29)26(5)15-21(33-22(28)24(2,3)4)25(11-9-18(27)10-12-25)17-7-8-19-20(14-17)32-16-31-19/h6-12,14,21H,1,13,15-16H2,2-5H3

InChIKey

YDFGAMNHHPZVTB-UHFFFAOYSA-N

Compound name

[1-[1-(1,3-benzodioxol-5-yl)-4-oxocyclohexa-2,5-dien-1-yl]-2-[methyl(prop-2-enoxycarbonyl)amino]ethyl] 2,2-dimethylpropanoate

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	208.8
[M+Na]+	478.18362	212.0
[M-H]-	454.18712	217.9
[M+NH4]+	473.22822	219.2
[M+K]+	494.15756	213.9
[M+H-H2O]+	438.19166	202.1
[M+HCOO]-	500.19260	224.2
[M+CH3COO]-	514.20825	235.7
[M+Na-2H]-	476.16907	209.8
[M]+	455.19385	215.9
[M]-	455.19495	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.20168

208.8

[M+Na]+

478.18362

212.0

[M-H]-

454.18712

217.9

[M+NH4]+

473.22822

219.2

[M+K]+

494.15756

213.9

[M+H-H2O]+

438.19166

202.1

[M+HCOO]-

500.19260

224.2

[M+CH3COO]-

514.20825

235.7

[M+Na-2H]-

476.16907

209.8

[M]+

455.19385

215.9

[M]-

455.19495

215.9

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

Nsc619795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe