CID 464289

152928-55-7

Structural Information

Molecular Formula
C37H40N4O5
SMILES
CNC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)NC)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
InChIKey
LTVYROXJAPCACF-WZJLIZBTSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(methylcarbamoyl)phenyl]methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

620.29987 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.30715 258.4
[M+Na]+ 643.28909 258.2
[M-H]- 619.29259 268.4
[M+NH4]+ 638.33369 254.4
[M+K]+ 659.26303 258.6
[M+H-H2O]+ 603.29713 244.4
[M+HCOO]- 665.29807 269.3
[M+CH3COO]- 679.31372 265.7
[M+Na-2H]- 641.27454 251.9
[M]+ 620.29932 252.8
[M]- 620.30042 252.8
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.