CID 60165029

Ningetinib

Structural Information

Molecular Formula
C31H29FN4O5
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OCC(C)(C)O)F
InChI
InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37)
InChIKey
VQYYQSZNRVQLIS-UHFFFAOYSA-N
Compound name
N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

356
Patents

556.2122 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.21948 238.6
[M+Na]+ 579.20142 253.4
[M+NH4]+ 574.24602 241.6
[M+K]+ 595.17536 248.3
[M-H]- 555.20492 243.1
[M+Na-2H]- 577.18687 246.2
[M]+ 556.21165 242.0
[M]- 556.21275 242.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe