CID 462997

3-[[(5r,6r)-1,5-dibenzyl-6-hydroxy-3-oxo-2-[(3-sulfamoylphenyl)methyl]-1,2,4-triazepan-4-yl]methyl]benzenesulfonamide

Structural Information

Molecular Formula
C32H35N5O6S2
SMILES
C1[C@H]([C@H](N(C(=O)N(N1CC2=CC=CC=C2)CC3=CC(=CC=C3)S(=O)(=O)N)CC4=CC(=CC=C4)S(=O)(=O)N)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H35N5O6S2/c33-44(40,41)28-15-7-13-26(17-28)21-36-30(19-24-9-3-1-4-10-24)31(38)23-35(20-25-11-5-2-6-12-25)37(32(36)39)22-27-14-8-16-29(18-27)45(34,42)43/h1-18,30-31,38H,19-23H2,(H2,33,40,41)(H2,34,42,43)/t30-,31-/m1/s1
InChIKey
LBLROLJLMGKBIW-FIRIVFDPSA-N
Compound name
3-[[(5R,6R)-1,5-dibenzyl-6-hydroxy-3-oxo-2-[(3-sulfamoylphenyl)methyl]-1,2,4-triazepan-4-yl]methyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.2029 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.21018 258.7
[M+Na]+ 672.19212 259.8
[M-H]- 648.19562 266.6
[M+NH4]+ 667.23672 252.9
[M+K]+ 688.16606 258.7
[M+H-H2O]+ 632.20016 246.1
[M+HCOO]- 694.20110 260.6
[M+CH3COO]- 708.21675 262.2
[M+Na-2H]- 670.17757 257.8
[M]+ 649.20235 253.9
[M]- 649.20345 253.9
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.