CID 3070748

Acetamide, n-(p-amidino-alpha-(piperidinocarbonyl)phenethyl)-2-(2-naphthylsulfonamido)-, (s)-

Structural Information

Molecular Formula
C27H31N5O4S
SMILES
C1CCN(CC1)C(=O)[C@H](CC2=CC=C(C=C2)C(=N)N)NC(=O)CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m0/s1
InChIKey
XXTWZTPVNIYSJZ-DEOSSOPVSA-N
Compound name
N-[(2S)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

63
References

226
Patents

521.20966 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.21694 213.2
[M+Na]+ 544.19888 219.2
[M+NH4]+ 539.24348 216.6
[M+K]+ 560.17282 213.8
[M-H]- 520.20238 217.6
[M+Na-2H]- 542.18433 219.4
[M]+ 521.20911 215.1
[M]- 521.21021 215.1
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

patents stripe