CID 9567639

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

Structural Information

Molecular Formula
C31H39N5O6S
SMILES
CCCCN1C(=O)N([C@@H]([C@@H](CN1S(=O)(=O)C2=CC=CC(=C2)C(C)O)O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N/O)/N
InChI
InChI=1S/C31H39N5O6S/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/h5-15,17,19,22,28-29,37-38,40H,3-4,16,18,20-21H2,1-2H3,(H2,32,33)/t22?,28-,29-/m1/s1
InChIKey
HCMXOTAJEZTHKA-GVYXLBKYSA-N
Compound name
3-[[(5R,6R)-5-benzyl-2-butyl-6-hydroxy-1-[3-(1-hydroxyethyl)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

609.2621 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.26938 248.5
[M+Na]+ 632.25132 248.2
[M-H]- 608.25482 254.0
[M+NH4]+ 627.29592 244.2
[M+K]+ 648.22526 249.4
[M+H-H2O]+ 592.25936 235.8
[M+HCOO]- 654.26030 253.0
[M+CH3COO]- 668.27595 259.9
[M+Na-2H]- 630.23677 243.5
[M]+ 609.26155 244.9
[M]- 609.26265 244.9
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.