CID 9913429

Chembl122000

Structural Information

Molecular Formula
C22H27N5O6S
SMILES
C1CNC(=NC1)NCCOC2=CC=C(C=C2)C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H27N5O6S/c28-20(26-15-19(21(29)30)27-34(31,32)18-5-2-1-3-6-18)16-7-9-17(10-8-16)33-14-13-25-22-23-11-4-12-24-22/h1-3,5-10,19,27H,4,11-15H2,(H,26,28)(H,29,30)(H2,23,24,25)/t19-/m0/s1
InChIKey
XAHWDFRDQNVXQX-IBGZPJMESA-N
Compound name
(2S)-2-(benzenesulfonamido)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

489.1682 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.17548 204.6
[M+Na]+ 512.15742 209.9
[M+NH4]+ 507.20202 206.1
[M+K]+ 528.13136 206.4
[M-H]- 488.16092 205.9
[M+Na-2H]- 510.14287 210.0
[M]+ 489.16765 205.3
[M]- 489.16875 205.3
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