CID 446604

N-alpha-(2-naphthylsulfonyl)-n-(3-amidino-l-phenylalaninyl)-d-pipecolinic acid

Structural Information

Molecular Formula
C26H28N4O5S
SMILES
C1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1
InChIKey
GNANSBQAIRJZPA-XZOQPEGZSA-N
Compound name
(2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

508.17804 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.18532 211.9
[M+Na]+ 531.16726 211.3
[M-H]- 507.17076 216.7
[M+NH4]+ 526.21186 214.6
[M+K]+ 547.14120 206.9
[M+H-H2O]+ 491.17530 202.2
[M+HCOO]- 553.17624 219.6
[M+CH3COO]- 567.19189 246.2
[M+Na-2H]- 529.15271 212.7
[M]+ 508.17749 207.0
[M]- 508.17859 207.0
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

No patent data available for this compound.