PubChemLite - Dmp-851 (C31H37N5O3)

Structural Information

Molecular Formula

SMILES

CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-25-24(17-23)30(32)34-33-25/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1

InChIKey

CGEJBZXGNPASAG-GKQHHHCTSA-N

Compound name

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-butyl-5,6-dihydroxy-1,3-diazepan-2-one

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]+	528.29688	240.0
[M+Na]+	550.27882	251.1
[M+NH4]+	545.32342	243.0
[M+K]+	566.25276	245.9
[M-H]-	526.28232	244.5
[M+Na-2H]-	548.26427	243.9
[M]+	527.28905	242.7
[M]-	527.29015	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.29688

240.0

[M+Na]+

550.27882

251.1

[M+NH4]+

545.32342

243.0

[M+K]+

566.25276

245.9

[M-H]-

526.28232

244.5

[M+Na-2H]-

548.26427

243.9

[M]+

527.28905

242.7

[M]-

527.29015

242.7

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

Dmp-851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe