PubChemLite - Brn 0736008 (C32H32N2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC=CC=C1C(=O)OCC2(C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CCC(=O)C(C)(C)C

InChI

InChI=1S/C32H32N2O7/c1-22(35)41-26-18-12-11-17-25(26)28(37)40-21-32(20-19-27(36)31(2,3)4)29(38)33(23-13-7-5-8-14-23)34(30(32)39)24-15-9-6-10-16-24/h5-18H,19-21H2,1-4H3

InChIKey

UNVVZOLRNIAUMD-UHFFFAOYSA-N

Compound name

[4-(4,4-dimethyl-3-oxopentyl)-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl]methyl 2-acetyloxybenzoate

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]+	557.22823	231.8
[M+Na]+	579.21017	235.4
[M-H]-	555.21367	241.6
[M+NH4]+	574.25477	235.8
[M+K]+	595.18411	232.5
[M+H-H2O]+	539.21821	220.6
[M+HCOO]-	601.21915	245.1
[M+CH3COO]-	615.23480	250.3
[M+Na-2H]-	577.19562	227.8
[M]+	556.22040	236.5
[M]-	556.22150	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.22823

231.8

[M+Na]+

579.21017

235.4

[M-H]-

555.21367

241.6

[M+NH4]+

574.25477

235.8

[M+K]+

595.18411

232.5

[M+H-H2O]+

539.21821

220.6

[M+HCOO]-

601.21915

245.1

[M+CH3COO]-

615.23480

250.3

[M+Na-2H]-

577.19562

227.8

[M]+

556.22040

236.5

[M]-

556.22150

236.5

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

Brn 0736008

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe