CID 515849

Bdbm162

Structural Information

Molecular Formula
C35H38N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=NO)N)CC4=CC(=CC=C4)C(=NO)N)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C35H38N6O5/c36-33(38-45)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)44)22-26-14-8-16-28(18-26)34(37)39-46/h1-18,29-32,42-43,45-46H,19-22H2,(H2,36,38)(H2,37,39)/t29-,30-,31+,32+/m1/s1
InChIKey
CVCBZRCJISTSIN-ZRTHHSRSSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.29034 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.29762 256.7
[M+Na]+ 645.27956 256.0
[M-H]- 621.28306 266.5
[M+NH4]+ 640.32416 252.0
[M+K]+ 661.25350 257.7
[M+H-H2O]+ 605.28760 242.6
[M+HCOO]- 667.28854 269.2
[M+CH3COO]- 681.30419 270.4
[M+Na-2H]- 643.26501 251.5
[M]+ 622.28979 248.3
[M]- 622.29089 248.3
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.