CID 9567642

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

Structural Information

Molecular Formula
C31H37N5O6S
SMILES
CCCCN1C(=O)N([C@@H]([C@@H](CN1S(=O)(=O)C2=CC=CC(=C2)C(=O)C)O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N/O)/N
InChI
InChI=1S/C31H37N5O6S/c1-3-4-16-35-31(39)34(20-24-12-8-14-26(17-24)30(32)33-40)28(18-23-10-6-5-7-11-23)29(38)21-36(35)43(41,42)27-15-9-13-25(19-27)22(2)37/h5-15,17,19,28-29,38,40H,3-4,16,18,20-21H2,1-2H3,(H2,32,33)/t28-,29-/m1/s1
InChIKey
YXJHAVXCILOSAG-FQLXRVMXSA-N
Compound name
3-[[(5R,6R)-1-(3-acetylphenyl)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

607.24646 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.25374 248.6
[M+Na]+ 630.23568 249.1
[M-H]- 606.23918 255.5
[M+NH4]+ 625.28028 244.9
[M+K]+ 646.20962 250.2
[M+H-H2O]+ 590.24372 235.7
[M+HCOO]- 652.24466 254.6
[M+CH3COO]- 666.26031 261.1
[M+Na-2H]- 628.22113 243.8
[M]+ 607.24591 246.0
[M]- 607.24701 246.0
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.