CID 5327296

(4r,5s,6s,7r)-4,7-dibenzyl-1,3-bis[[3-[(e)-c-ethyl-n-hydroxy-carbonimidoyl]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C39H44N4O5
SMILES
CC/C(=N\O)/C1=CC=CC(=C1)CN2C(=O)N([C@@H]([C@@H]([C@H]([C@H]2CC3=CC=CC=C3)O)O)CC4=CC=CC=C4)CC5=CC(=CC=C5)/C(=N/O)/CC
InChI
InChI=1S/C39H44N4O5/c1-3-33(40-47)31-19-11-17-29(21-31)25-42-35(23-27-13-7-5-8-14-27)37(44)38(45)36(24-28-15-9-6-10-16-28)43(39(42)46)26-30-18-12-20-32(22-30)34(4-2)41-48/h5-22,35-38,44-45,47-48H,3-4,23-26H2,1-2H3/b40-33+,41-34+/t35-,36-,37+,38+/m1/s1
InChIKey
NLSFOEGWDFGCQG-NKILLHPXSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.3312 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.33848 265.7
[M+Na]+ 671.32042 264.6
[M-H]- 647.32392 275.3
[M+NH4]+ 666.36502 260.6
[M+K]+ 687.29436 264.7
[M+H-H2O]+ 631.32846 251.3
[M+HCOO]- 693.32940 275.9
[M+CH3COO]- 707.34505 270.8
[M+Na-2H]- 669.30587 258.3
[M]+ 648.33065 260.6
[M]- 648.33175 260.6
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.