CID 4406

Thromstop

Structural Information

Molecular Formula
C27H31N5O4S
SMILES
C1CCN(CC1)C(=O)C(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)
InChIKey
XXTWZTPVNIYSJZ-UHFFFAOYSA-N
Compound name
N-[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 214.4
[M+Na]+ 544.19888 212.6
[M-H]- 520.20238 219.9
[M+NH4]+ 539.24348 216.8
[M+K]+ 560.17282 207.9
[M+H-H2O]+ 504.20692 204.0
[M+HCOO]- 566.20786 224.1
[M+CH3COO]- 580.22351 252.0
[M+Na-2H]- 542.18433 216.5
[M]+ 521.20911 209.1
[M]- 521.21021 209.1
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.