CID 464295

183860-45-9

Structural Information

Molecular Formula
C43H48N4O5
SMILES
C1CC1CNC(=O)C2=CC=CC(=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)C(=O)NCC5CC5)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C43H48N4O5/c48-39-37(23-29-9-3-1-4-10-29)46(27-33-13-7-15-35(21-33)41(50)44-25-31-17-18-31)43(52)47(38(40(39)49)24-30-11-5-2-6-12-30)28-34-14-8-16-36(22-34)42(51)45-26-32-19-20-32/h1-16,21-22,31-32,37-40,48-49H,17-20,23-28H2,(H,44,50)(H,45,51)/t37-,38-,39+,40+/m1/s1
InChIKey
VJCBVESGQNUVSA-WESAGZJESA-N
Compound name
N-(cyclopropylmethyl)-3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-(cyclopropylmethylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

700.3625 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.36978 242.4
[M+Na]+ 723.35172 240.4
[M-H]- 699.35522 253.6
[M+NH4]+ 718.39632 229.0
[M+K]+ 739.32566 240.6
[M+H-H2O]+ 683.35976 233.8
[M+HCOO]- 745.36070 252.3
[M+CH3COO]- 759.37635 242.0
[M+Na-2H]- 721.33717 235.6
[M]+ 700.36195 240.5
[M]- 700.36305 240.5
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.