CID 9840517

Cp-331684

Structural Information

Molecular Formula
C17H21N3O4
SMILES
C1=CC(=CC=C1CC(=O)O)OCCNC[C@@H](C2=CN=C(C=C2)N)O
InChI
InChI=1S/C17H21N3O4/c18-16-6-3-13(10-20-16)15(21)11-19-7-8-24-14-4-1-12(2-5-14)9-17(22)23/h1-6,10,15,19,21H,7-9,11H2,(H2,18,20)(H,22,23)/t15-/m0/s1
InChIKey
GZJZZQHTBTUBEL-HNNXBMFYSA-N
Compound name
2-[4-[2-[[(2R)-2-(6-aminopyridin-3-yl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

245
Patents

331.1532 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16048 176.7
[M+Na]+ 354.14242 180.3
[M-H]- 330.14592 178.4
[M+NH4]+ 349.18702 186.2
[M+K]+ 370.11636 176.6
[M+H-H2O]+ 314.15046 167.3
[M+HCOO]- 376.15140 196.1
[M+CH3COO]- 390.16705 210.3
[M+Na-2H]- 352.12787 178.6
[M]+ 331.15265 175.6
[M]- 331.15375 175.6
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