CID 68245749

Sovesudil

Structural Information

Molecular Formula
C23H22FN3O3
SMILES
CCCOC(=O)C1=CC=CC(=C1)C2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3)F)CN
InChI
InChI=1S/C23H22FN3O3/c1-2-10-30-23(29)17-5-3-4-15(11-17)19-12-16(6-7-18(19)13-25)22(28)27-21-8-9-26-14-20(21)24/h3-9,11-12,14H,2,10,13,25H2,1H3,(H,26,27,28)
InChIKey
PNWBYIFLWUCWKS-UHFFFAOYSA-N
Compound name
propyl 3-[2-(aminomethyl)-5-[(3-fluoropyridin-4-yl)carbamoyl]phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

29
Patents

407.16452 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.17180 199.1
[M+Na]+ 430.15374 204.6
[M-H]- 406.15724 205.6
[M+NH4]+ 425.19834 207.0
[M+K]+ 446.12768 199.0
[M+H-H2O]+ 390.16178 187.0
[M+HCOO]- 452.16272 219.5
[M+CH3COO]- 466.17837 229.5
[M+Na-2H]- 428.13919 199.1
[M]+ 407.16397 198.6
[M]- 407.16507 198.6
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