PubChemLite - 58067-54-2 (C29H34N2O10)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C(C(=O)OCC)C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C29H34N2O10/c1-5-38-26(34)22(27(35)39-6-2)24(32)30-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)31-25(33)23(28(36)40-7-3)29(37)41-8-4/h9-16,22-23H,5-8,17H2,1-4H3,(H,30,32)(H,31,33)

InChIKey

NLFAPZSBRVCHGP-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropanoyl)amino]phenyl]methyl]phenyl]carbamoyl]propanedioate

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]+	571.22868	232.9
[M+Na]+	593.21062	230.8
[M-H]-	569.21412	237.5
[M+NH4]+	588.25522	235.1
[M+K]+	609.18456	233.2
[M+H-H2O]+	553.21866	222.2
[M+HCOO]-	615.21960	224.4
[M+CH3COO]-	629.23525	258.6
[M+Na-2H]-	591.19607	225.4
[M]+	570.22085	241.0
[M]-	570.22195	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.22868

232.9

[M+Na]+

593.21062

230.8

[M-H]-

569.21412

237.5

[M+NH4]+

588.25522

235.1

[M+K]+

609.18456

233.2

[M+H-H2O]+

553.21866

222.2

[M+HCOO]-

615.21960

224.4

[M+CH3COO]-

629.23525

258.6

[M+Na-2H]-

591.19607

225.4

[M]+

570.22085

241.0

[M]-

570.22195

241.0

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

58067-54-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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