PubChemLite - Ce-326597 (C37H34N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)N(CC1=CC=CC=C1)C(=O)CN2C3=CC=CC=C3N4C(=NN=C4C5=CC=CC=C5)[C@@H](C2=O)CC6=CNC7=CC=CC=C76

InChI

InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1

InChIKey

UBNMGTSDHSQBEL-PMERELPUSA-N

Compound name

N-benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide

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]+	595.28163	246.4
[M+Na]+	617.26357	252.1
[M-H]-	593.26707	257.5
[M+NH4]+	612.30817	247.8
[M+K]+	633.23751	246.9
[M+H-H2O]+	577.27161	232.8
[M+HCOO]-	639.27255	257.5
[M+CH3COO]-	653.28820	250.5
[M+Na-2H]-	615.24902	242.7
[M]+	594.27380	246.2
[M]-	594.27490	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.28163

246.4

[M+Na]+

617.26357

252.1

[M-H]-

593.26707

257.5

[M+NH4]+

612.30817

247.8

[M+K]+

633.23751

246.9

[M+H-H2O]+

577.27161

232.8

[M+HCOO]-

639.27255

257.5

[M+CH3COO]-

653.28820

250.5

[M+Na-2H]-

615.24902

242.7

[M]+

594.27380

246.2

[M]-

594.27490

246.2

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

Ce-326597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe