CID 9567636

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

Structural Information

Molecular Formula
C31H38N6O6S
SMILES
CCCCN1C(=O)N([C@@H]([C@@H](CN1S(=O)(=O)C2=CC=CC(=C2)/C(=N/O)/C)O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N/O)/N
InChI
InChI=1S/C31H38N6O6S/c1-3-4-16-36-31(39)35(20-24-12-8-14-26(17-24)30(32)34-41)28(18-23-10-6-5-7-11-23)29(38)21-37(36)44(42,43)27-15-9-13-25(19-27)22(2)33-40/h5-15,17,19,28-29,38,40-41H,3-4,16,18,20-21H2,1-2H3,(H2,32,34)/b33-22+/t28-,29-/m1/s1
InChIKey
XUCIQPFRRYBYJU-BLHXJHLBSA-N
Compound name
3-[[(5R,6R)-5-benzyl-2-butyl-6-hydroxy-1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]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

622.2573 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.26458 252.3
[M+Na]+ 645.24652 252.0
[M-H]- 621.25002 259.2
[M+NH4]+ 640.29112 247.9
[M+K]+ 661.22046 253.6
[M+H-H2O]+ 605.25456 239.0
[M+HCOO]- 667.25550 259.3
[M+CH3COO]- 681.27115 265.7
[M+Na-2H]- 643.23197 248.6
[M]+ 622.25675 249.1
[M]- 622.25785 249.1
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.