CID 9567640

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

Structural Information

Molecular Formula
C29H34N6O7S
SMILES
CCCCN1C(=O)N([C@@H]([C@@H](CN1S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N/O)/N
InChI
InChI=1S/C29H34N6O7S/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)43(41,42)25-14-8-13-24(18-25)35(39)40/h4-14,16,18,26-27,36,38H,2-3,15,17,19-20H2,1H3,(H2,30,31)/t26-,27-/m1/s1
InChIKey
RIFRSSDRIZOQOZ-KAYWLYCHSA-N
Compound name
3-[[(5R,6R)-5-benzyl-2-butyl-6-hydroxy-1-(3-nitrophenyl)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

610.22095 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.22823 247.7
[M+Na]+ 633.21017 246.0
[M-H]- 609.21367 254.5
[M+NH4]+ 628.25477 242.6
[M+K]+ 649.18411 243.5
[M+H-H2O]+ 593.21821 237.9
[M+HCOO]- 655.21915 255.3
[M+CH3COO]- 669.23480 253.6
[M+Na-2H]- 631.19562 248.1
[M]+ 610.22040 241.8
[M]- 610.22150 241.8
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.