CID 481236

N-[(2s)-3-[cyclopentylmethyl(3-pyridylsulfonyl)amino]-2-hydroxy-propyl]-n-phenethyl-benzamide

Structural Information

Molecular Formula
C29H35N3O4S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)C4=CN=CC=C4
InChI
InChI=1S/C29H35N3O4S/c33-27(23-32(21-25-12-7-8-13-25)37(35,36)28-16-9-18-30-20-28)22-31(19-17-24-10-3-1-4-11-24)29(34)26-14-5-2-6-15-26/h1-6,9-11,14-16,18,20,25,27,33H,7-8,12-13,17,19,21-23H2/t27-/m0/s1
InChIKey
ZERMFFMABZUXEA-MHZLTWQESA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl(pyridin-3-ylsulfonyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2348 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.24208 223.6
[M+Na]+ 544.22402 221.9
[M-H]- 520.22752 233.9
[M+NH4]+ 539.26862 228.2
[M+K]+ 560.19796 218.4
[M+H-H2O]+ 504.23206 212.4
[M+HCOO]- 566.23300 236.5
[M+CH3COO]- 580.24865 246.0
[M+Na-2H]- 542.20947 221.9
[M]+ 521.23425 224.2
[M]- 521.23535 224.2
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.