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 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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.