CID 9567637

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

Structural Information

Molecular Formula
C30H37N5O6S
SMILES
CCCCN1C(=O)N([C@@H]([C@@H](CN1S(=O)(=O)C2=CC=CC(=C2)OC)O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N/O)/N
InChI
InChI=1S/C30H37N5O6S/c1-3-4-16-34-30(37)33(20-23-12-8-13-24(17-23)29(31)32-38)27(18-22-10-6-5-7-11-22)28(36)21-35(34)42(39,40)26-15-9-14-25(19-26)41-2/h5-15,17,19,27-28,36,38H,3-4,16,18,20-21H2,1-2H3,(H2,31,32)/t27-,28-/m1/s1
InChIKey
HKCNZQGJYRSNGD-VSGBNLITSA-N
Compound name
3-[[(5R,6R)-5-benzyl-2-butyl-6-hydroxy-1-(3-methoxyphenyl)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

595.24646 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.25374 246.9
[M+Na]+ 618.23568 247.8
[M-H]- 594.23918 253.7
[M+NH4]+ 613.28028 243.8
[M+K]+ 634.20962 248.7
[M+H-H2O]+ 578.24372 233.7
[M+HCOO]- 640.24466 253.9
[M+CH3COO]- 654.26031 258.1
[M+Na-2H]- 616.22113 243.1
[M]+ 595.24591 245.0
[M]- 595.24701 245.0
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.