CID 481202

2-[((2s)-3-{[(3-aminophenyl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxypropyl)(2-phenylethyl)amino]-1-phenylethan-1-one

Structural Information

Molecular Formula
C31H39N3O4S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)CC(=O)C3=CC=CC=C3)O)S(=O)(=O)C4=CC=CC(=C4)N
InChI
InChI=1S/C31H39N3O4S/c32-28-16-9-17-30(20-28)39(37,38)34(21-26-12-7-8-13-26)23-29(35)22-33(19-18-25-10-3-1-4-11-25)24-31(36)27-14-5-2-6-15-27/h1-6,9-11,14-17,20,26,29,35H,7-8,12-13,18-19,21-24,32H2/t29-/m0/s1
InChIKey
XKFFDPRRUUNVBW-LJAQVGFWSA-N
Compound name
3-amino-N-(cyclopentylmethyl)-N-[(2S)-2-hydroxy-3-[phenacyl(2-phenylethyl)amino]propyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.2661 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.27338 230.8
[M+Na]+ 572.25532 228.0
[M-H]- 548.25882 241.5
[M+NH4]+ 567.29992 235.1
[M+K]+ 588.22926 224.4
[M+H-H2O]+ 532.26336 220.0
[M+HCOO]- 594.26430 244.5
[M+CH3COO]- 608.27995 255.7
[M+Na-2H]- 570.24077 227.6
[M]+ 549.26555 230.6
[M]- 549.26665 230.6
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.