CID 9567641

3-[[(5r,6r)-5-benzyl-2-butyl-6-hydroxy-1-(3-hydroxyphenyl)sulfonyl-3-oxo-1,2,4-triazepan-4-yl]methyl]-n'-hydroxy-benzamidine

Structural Information

Molecular Formula
C29H35N5O6S
SMILES
CCCCN1C(=O)N([C@@H]([C@@H](CN1S(=O)(=O)C2=CC=CC(=C2)O)O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N/O)/N
InChI
InChI=1S/C29H35N5O6S/c1-2-3-15-33-29(37)32(19-22-11-7-12-23(16-22)28(30)31-38)26(17-21-9-5-4-6-10-21)27(36)20-34(33)41(39,40)25-14-8-13-24(35)18-25/h4-14,16,18,26-27,35-36,38H,2-3,15,17,19-20H2,1H3,(H2,30,31)/t26-,27-/m1/s1
InChIKey
CQJJNPFCHLLUSV-KAYWLYCHSA-N
Compound name
3-[[(5R,6R)-5-benzyl-2-butyl-6-hydroxy-1-(3-hydroxyphenyl)sulfonyl-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

581.23083 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.23811 243.0
[M+Na]+ 604.22005 244.0
[M-H]- 580.22355 248.9
[M+NH4]+ 599.26465 239.9
[M+K]+ 620.19399 244.5
[M+H-H2O]+ 564.22809 230.3
[M+HCOO]- 626.22903 249.0
[M+CH3COO]- 640.24468 253.8
[M+Na-2H]- 602.20550 239.4
[M]+ 581.23028 239.3
[M]- 581.23138 239.3
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.