CID 11689883

Omecamtiv mecarbil

Structural Information

Molecular Formula
C20H24FN5O3
SMILES
CC1=NC=C(C=C1)NC(=O)NC2=CC=CC(=C2F)CN3CCN(CC3)C(=O)OC
InChI
InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
InChIKey
RFUBTTPMWSKEIW-UHFFFAOYSA-N
Compound name
methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

179
References

1075
Patents

401.1863 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19358 196.8
[M+Na]+ 424.17552 200.8
[M-H]- 400.17902 200.5
[M+NH4]+ 419.22012 202.4
[M+K]+ 440.14946 196.1
[M+H-H2O]+ 384.18356 183.8
[M+HCOO]- 446.18450 212.0
[M+CH3COO]- 460.20015 226.6
[M+Na-2H]- 422.16097 197.0
[M]+ 401.18575 193.0
[M]- 401.18685 193.0
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