CID 9567638

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

Structural Information

Molecular Formula
C29H36N6O5S
SMILES
CCCCN1C(=O)N([C@@H]([C@@H](CN1S(=O)(=O)C2=CC=CC(=C2)N)O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N/O)/N
InChI
InChI=1S/C29H36N6O5S/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,2-3,15,17,19-20,30H2,1H3,(H2,31,32)/t26-,27-/m1/s1
InChIKey
XBJUDZGAWCNRRT-KAYWLYCHSA-N
Compound name
3-[[(5R,6R)-1-(3-aminophenyl)sulfonyl-5-benzyl-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

580.24677 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.25405 244.5
[M+Na]+ 603.23599 245.5
[M-H]- 579.23949 251.1
[M+NH4]+ 598.28059 241.7
[M+K]+ 619.20993 245.9
[M+H-H2O]+ 563.24403 231.3
[M+HCOO]- 625.24497 252.1
[M+CH3COO]- 639.26062 258.2
[M+Na-2H]- 601.22144 240.9
[M]+ 580.24622 239.7
[M]- 580.24732 239.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.