CID 67462786

Erdafitinib

Structural Information

Molecular Formula
C25H30N6O2
SMILES
CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC
InChI
InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
InChIKey
OLAHOMJCDNXHFI-UHFFFAOYSA-N
Compound name
N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

141
References

3734
Patents

446.243 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.250276 211.0
[M+Na]+ 469.232218 218.0
[M-H]- 445.235724 218.4
[M+NH4]+ 464.276823 217.2
[M+K]+ 485.206158 212.6
[M+H-H2O]+ 429.240260 197.8
[M+HCOO]- 491.241201 230.9
[M+CH3COO]- 505.256851 219.1
[M+Na-2H]- 467.217666 213.0
[M]+ 446.24245142 217.8
[M]- 446.24354858 217.8
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