CID 139560984

Pelecopan

Structural Information

Molecular Formula
C23H19FN2O4
SMILES
C1=CC=C(C(=C1)CC(=O)O)OCC2=CC(=C3C(=C2)C=CO3)C4=C(C(=NC=C4)CN)F
InChI
InChI=1S/C23H19FN2O4/c24-22-17(5-7-26-19(22)12-25)18-10-14(9-16-6-8-29-23(16)18)13-30-20-4-2-1-3-15(20)11-21(27)28/h1-10H,11-13,25H2,(H,27,28)
InChIKey
AUARNXJEAZFQCQ-UHFFFAOYSA-N
Compound name
2-[2-[[7-[2-(aminomethyl)-3-fluoropyridin-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

406.13287 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14015 196.4
[M+Na]+ 429.12209 205.2
[M-H]- 405.12559 204.5
[M+NH4]+ 424.16669 205.8
[M+K]+ 445.09603 200.1
[M+H-H2O]+ 389.13013 185.7
[M+HCOO]- 451.13107 216.2
[M+CH3COO]- 465.14672 206.1
[M+Na-2H]- 427.10754 197.6
[M]+ 406.13232 199.8
[M]- 406.13342 199.8
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