PubChemLite - Otaplimastat (C28H34N6O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N(CCCCNCCCN1C(=O)C2=CC=CC=C2NC1=O)CCCN3C(=O)C4=CC=CC=C4NC3=O

InChI

InChI=1S/C28H34N6O5/c1-20(35)32(17-9-19-34-26(37)22-11-3-5-13-24(22)31-28(34)39)16-7-6-14-29-15-8-18-33-25(36)21-10-2-4-12-23(21)30-27(33)38/h2-5,10-13,29H,6-9,14-19H2,1H3,(H,30,38)(H,31,39)

InChIKey

SJZBPVOSFYUHFV-UHFFFAOYSA-N

Compound name

N-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butyl]acetamide

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]+	535.26638	228.9
[M+Na]+	557.24832	241.6
[M+NH4]+	552.29292	230.3
[M+K]+	573.22226	234.8
[M-H]-	533.25182	230.2
[M+Na-2H]-	555.23377	232.6
[M]+	534.25855	230.6
[M]-	534.25965	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.26638

228.9

[M+Na]+

557.24832

241.6

[M+NH4]+

552.29292

230.3

[M+K]+

573.22226

234.8

[M-H]-

533.25182

230.2

[M+Na-2H]-

555.23377

232.6

[M]+

534.25855

230.6

[M]-

534.25965

230.6

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

Otaplimastat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe