CID 52949124

Ce-326597

Structural Information

Molecular Formula
C37H34N6O2
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

compound 2d structure
2
Annotation Hits

4
References

0
Patents

594.27435 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.28163 249.1
[M+Na]+ 617.26357 262.6
[M+NH4]+ 612.30817 253.6
[M+K]+ 633.23751 257.9
[M-H]- 593.26707 255.5
[M+Na-2H]- 615.24902 255.4
[M]+ 594.27380 253.0
[M]- 594.27490 253.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.