CID 134262752

Ervogastat

Structural Information

Molecular Formula
C21H21N5O4
SMILES
CCOC1=C(N=CC=C1)OC2=CN=CC(=C2)C3=NC=C(C=N3)C(=O)N[C@H]4CCOC4
InChI
InChI=1S/C21H21N5O4/c1-2-29-18-4-3-6-23-21(18)30-17-8-14(9-22-12-17)19-24-10-15(11-25-19)20(27)26-16-5-7-28-13-16/h3-4,6,8-12,16H,2,5,7,13H2,1H3,(H,26,27)/t16-/m0/s1
InChIKey
UKBQFBRPXKGJPY-INIZCTEOSA-N
Compound name
2-[5-(3-ethoxypyridin-2-yl)oxypyridin-3-yl]-N-[(3S)-oxolan-3-yl]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

187
Patents

407.15936 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16664 194.2
[M+Na]+ 430.14858 199.2
[M-H]- 406.15208 202.1
[M+NH4]+ 425.19318 198.0
[M+K]+ 446.12252 195.5
[M+H-H2O]+ 390.15662 180.8
[M+HCOO]- 452.15756 211.0
[M+CH3COO]- 466.17321 202.1
[M+Na-2H]- 428.13403 196.4
[M]+ 407.15881 195.2
[M]- 407.15991 195.2
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