CID 464315

153183-50-7

Structural Information

Molecular Formula
C35H36N4O5
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)N)CC4=CC(=CC=C4)C(=O)N)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C35H36N4O5/c36-33(42)27-15-7-13-25(17-27)21-38-29(19-23-9-3-1-4-10-23)31(40)32(41)30(20-24-11-5-2-6-12-24)39(35(38)44)22-26-14-8-16-28(18-26)34(37)43/h1-18,29-32,40-41H,19-22H2,(H2,36,42)(H2,37,43)/t29-,30-,31+,32+/m1/s1
InChIKey
XVBGKELHGBXFDC-ZRTHHSRSSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphenyl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

592.26855 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.27583 250.9
[M+Na]+ 615.25777 251.6
[M-H]- 591.26127 260.5
[M+NH4]+ 610.30237 247.5
[M+K]+ 631.23171 251.9
[M+H-H2O]+ 575.26581 237.4
[M+HCOO]- 637.26675 261.4
[M+CH3COO]- 651.28240 253.0
[M+Na-2H]- 613.24322 243.6
[M]+ 592.26800 243.3
[M]- 592.26910 243.3
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.