CID 11690019

Nelociguat

Structural Information

Molecular Formula
C19H17FN8O2
SMILES
COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N
InChI
InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26)
InChIKey
FTQHGWIXJSSWOY-UHFFFAOYSA-N
Compound name
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

413
Patents

408.14584 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15312 195.4
[M+Na]+ 431.13506 205.8
[M-H]- 407.13856 199.9
[M+NH4]+ 426.17966 201.0
[M+K]+ 447.10900 198.4
[M+H-H2O]+ 391.14310 182.7
[M+HCOO]- 453.14404 214.7
[M+CH3COO]- 467.15969 203.8
[M+Na-2H]- 429.12051 199.1
[M]+ 408.14529 196.2
[M]- 408.14639 196.2
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