CID 9567644

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

Structural Information

Molecular Formula
C31H37N5O5S
SMILES
CCCCN1C(=O)N([C@@H]([C@@H](CN1S(=O)(=O)C2=CC=CC(=C2)C=C)O)CC3=CC=CC=C3)CC4=CC(=CC=C4)/C(=N/O)/N
InChI
InChI=1S/C31H37N5O5S/c1-3-5-17-35-31(38)34(21-25-14-9-15-26(18-25)30(32)33-39)28(20-24-11-7-6-8-12-24)29(37)22-36(35)42(40,41)27-16-10-13-23(4-2)19-27/h4,6-16,18-19,28-29,37,39H,2-3,5,17,20-22H2,1H3,(H2,32,33)/t28-,29-/m1/s1
InChIKey
LOSXNLZJNVKDHD-FQLXRVMXSA-N
Compound name
3-[[(5R,6R)-5-benzyl-2-butyl-1-(3-ethenylphenyl)sulfonyl-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

591.2515 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.25878 248.4
[M+Na]+ 614.24072 249.6
[M-H]- 590.24422 255.1
[M+NH4]+ 609.28532 245.5
[M+K]+ 630.21466 248.8
[M+H-H2O]+ 574.24876 235.2
[M+HCOO]- 636.24970 255.1
[M+CH3COO]- 650.26535 258.1
[M+Na-2H]- 612.22617 243.7
[M]+ 591.25095 244.9
[M]- 591.25205 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.