CID 467739

Chembl133292

Structural Information

Molecular Formula
C37H38N6O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=NC=CN4)CC5=CC(=CC=C5)N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C37H38N6O4/c38-30-16-8-14-28(20-30)24-43-32(22-26-11-5-2-6-12-26)34(45)33(44)31(21-25-9-3-1-4-10-25)42(37(43)47)23-27-13-7-15-29(19-27)35(46)41-36-39-17-18-40-36/h1-20,31-34,44-45H,21-24,38H2,(H2,39,40,41,46)/t31-,32-,33+,34+/m1/s1
InChIKey
NVANLDBYIPHGQE-WZJLIZBTSA-N
Compound name
3-[[(4R,5S,6S,7R)-3-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(1H-imidazol-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.2955 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.30278 257.1
[M+Na]+ 653.28472 257.9
[M-H]- 629.28822 267.2
[M+NH4]+ 648.32932 251.1
[M+K]+ 669.25866 254.9
[M+H-H2O]+ 613.29276 241.7
[M+HCOO]- 675.29370 266.1
[M+CH3COO]- 689.30935 258.1
[M+Na-2H]- 651.27017 250.4
[M]+ 630.29495 248.6
[M]- 630.29605 248.6
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.