CID 481209

3-amino-n-[3-[benzoyl-(benzylamino)amino]-2-hydroxy-propyl]-n-(cyclopentylmethyl)benzenesulfonamide

Structural Information

Molecular Formula
C29H36N4O4S
SMILES
C1CCC(C1)CN(CC(CN(C(=O)C2=CC=CC=C2)NCC3=CC=CC=C3)O)S(=O)(=O)C4=CC=CC(=C4)N
InChI
InChI=1S/C29H36N4O4S/c30-26-16-9-17-28(18-26)38(36,37)32(20-24-12-7-8-13-24)21-27(34)22-33(29(35)25-14-5-2-6-15-25)31-19-23-10-3-1-4-11-23/h1-6,9-11,14-18,24,27,31,34H,7-8,12-13,19-22,30H2
InChIKey
XBEXMRGFCYTQGF-UHFFFAOYSA-N
Compound name
3-amino-N-[3-[benzoyl-(benzylamino)amino]-2-hydroxypropyl]-N-(cyclopentylmethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2457 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.25298 223.3
[M+Na]+ 559.23492 220.5
[M-H]- 535.23842 234.2
[M+NH4]+ 554.27952 227.8
[M+K]+ 575.20886 217.5
[M+H-H2O]+ 519.24296 212.6
[M+HCOO]- 581.24390 238.6
[M+CH3COO]- 595.25955 254.8
[M+Na-2H]- 557.22037 222.3
[M]+ 536.24515 221.8
[M]- 536.24625 221.8
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.