CID 9567643

3-({(5r,6r)-1-[(3-bromophenyl)sulfonyl]-5-benzyl-2-butyl-6-hydroxy-3-oxo-1,2,4-triazepan-4-yl}methyl)-n'-hydroxybenzenecarboximidamide

Structural Information

Molecular Formula
C29H34BrN5O5S
SMILES
CCCCN1C(=O)N([C@@H]([C@@H](CN1S(=O)(=O)C2=CC(=CC=C2)Br)O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N/O)/N
InChI
InChI=1S/C29H34BrN5O5S/c1-2-3-15-34-29(37)33(19-22-11-7-12-23(16-22)28(31)32-38)26(17-21-9-5-4-6-10-21)27(36)20-35(34)41(39,40)25-14-8-13-24(30)18-25/h4-14,16,18,26-27,36,38H,2-3,15,17,19-20H2,1H3,(H2,31,32)/t26-,27-/m1/s1
InChIKey
UPCOYPXTOPBLBS-KAYWLYCHSA-N
Compound name
3-[[(5R,6R)-5-benzyl-1-(3-bromophenyl)sulfonyl-2-butyl-6-hydroxy-3-oxo-1,2,4-triazepan-4-yl]methyl]-N'-hydroxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.1464 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.15368 233.0
[M+Na]+ 666.13562 236.6
[M-H]- 642.13912 241.7
[M+NH4]+ 661.18022 232.7
[M+K]+ 682.10956 229.6
[M+H-H2O]+ 626.14366 226.6
[M+HCOO]- 688.14460 238.8
[M+CH3COO]- 702.16025 257.7
[M+Na-2H]- 664.12107 231.4
[M]+ 643.14585 247.0
[M]- 643.14695 247.0
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.