CID 11604525

Temanogrel

Structural Information

Molecular Formula
C24H28N4O4
SMILES
CN1C(=CC=N1)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)OC)OCCN4CCOCC4
InChI
InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)
InChIKey
ZEOQUKRCASTCFR-UHFFFAOYSA-N
Compound name
3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

137
Patents

436.21106 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21834 205.5
[M+Na]+ 459.20028 209.1
[M-H]- 435.20378 214.2
[M+NH4]+ 454.24488 209.8
[M+K]+ 475.17422 205.4
[M+H-H2O]+ 419.20832 192.6
[M+HCOO]- 481.20926 221.3
[M+CH3COO]- 495.22491 212.6
[M+Na-2H]- 457.18573 204.4
[M]+ 436.21051 206.2
[M]- 436.21161 206.2
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