CID 474110

Methyl 3-[[(5r,7r)-5,7-dibenzyl-6-hydroxy-4-[(3-methoxycarbonylphenyl)methyl]-2,3-dioxo-1,4-diazepan-1-yl]methyl]benzoate

Structural Information

Molecular Formula
C37H36N2O7
SMILES
COC(=O)C1=CC=CC(=C1)CN2[C@@H](C([C@H](N(C(=O)C2=O)CC3=CC(=CC=C3)C(=O)OC)CC4=CC=CC=C4)O)CC5=CC=CC=C5
InChI
InChI=1S/C37H36N2O7/c1-45-36(43)29-17-9-15-27(19-29)23-38-31(21-25-11-5-3-6-12-25)33(40)32(22-26-13-7-4-8-14-26)39(35(42)34(38)41)24-28-16-10-18-30(20-28)37(44)46-2/h3-20,31-33,40H,21-24H2,1-2H3/t31-,32-/m1/s1
InChIKey
QZIJJCYFMJYADT-ROJLCIKYSA-N
Compound name
methyl 3-[[(5R,7R)-5,7-dibenzyl-6-hydroxy-4-[(3-methoxycarbonylphenyl)methyl]-2,3-dioxo-1,4-diazepan-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.25226 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.25954 254.6
[M+Na]+ 643.24148 256.1
[M-H]- 619.24498 265.8
[M+NH4]+ 638.28608 251.4
[M+K]+ 659.21542 257.3
[M+H-H2O]+ 603.24952 240.7
[M+HCOO]- 665.25046 265.2
[M+CH3COO]- 679.26611 260.9
[M+Na-2H]- 641.22693 247.1
[M]+ 620.25171 253.3
[M]- 620.25281 253.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.