CID 469248

Chembl293654

Structural Information

Molecular Formula
C37H36N8O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C4=NC=NN4)CC5=CC(=CC=C5)C6=NC=NN6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C37H36N8O3/c46-33-31(19-25-9-3-1-4-10-25)44(21-27-13-7-15-29(17-27)35-38-23-40-42-35)37(48)45(32(34(33)47)20-26-11-5-2-6-12-26)22-28-14-8-16-30(18-28)36-39-24-41-43-36/h1-18,23-24,31-34,46-47H,19-22H2,(H,38,40,42)(H,39,41,43)/t31-,32-,33+,34+/m1/s1
InChIKey
JJPAWNWDPWKLCQ-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

640.291 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.29828 252.0
[M+Na]+ 663.28022 256.3
[M-H]- 639.28372 261.1
[M+NH4]+ 658.32482 242.8
[M+K]+ 679.25416 248.7
[M+H-H2O]+ 623.28826 234.0
[M+HCOO]- 685.28920 256.7
[M+CH3COO]- 699.30485 252.6
[M+Na-2H]- 661.26567 244.2
[M]+ 640.29045 245.1
[M]- 640.29155 245.1
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.