CID 481243

N-((2s)-3-{[(benzotriazol-7-ylmethyl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxypropyl)phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C31H37N5O4S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)CC4=CC=CC5=NNN=C54
InChI
InChI=1S/C31H37N5O4S/c37-28(21-35(19-18-24-10-3-1-4-11-24)31(38)26-14-5-2-6-15-26)22-36(20-25-12-7-8-13-25)41(39,40)23-27-16-9-17-29-30(27)33-34-32-29/h1-6,9-11,14-17,25,28,37H,7-8,12-13,18-23H2,(H,32,33,34)/t28-/m0/s1
InChIKey
SZOIUPNHHNMYJE-NDEPHWFRSA-N
Compound name
N-[(2S)-3-[2H-benzotriazol-4-ylmethylsulfonyl(cyclopentylmethyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.25665 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.26393 230.0
[M+Na]+ 598.24587 229.7
[M-H]- 574.24937 239.0
[M+NH4]+ 593.29047 232.3
[M+K]+ 614.21981 225.6
[M+H-H2O]+ 558.25391 219.7
[M+HCOO]- 620.25485 240.4
[M+CH3COO]- 634.27050 253.0
[M+Na-2H]- 596.23132 228.9
[M]+ 575.25610 232.4
[M]- 575.25720 232.4
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.