CID 71506198

Uplarafenib

Structural Information

Molecular Formula
C22H21F3N4O4S
SMILES
CCCS(=O)(=O)NC1=CC(=C(C(=C1F)C(=O)C2=CC3=NC(=CN=C3C=C2)N4CCOCC4)F)F
InChI
InChI=1S/C22H21F3N4O4S/c1-2-9-34(31,32)28-17-11-14(23)20(24)19(21(17)25)22(30)13-3-4-15-16(10-13)27-18(12-26-15)29-5-7-33-8-6-29/h3-4,10-12,28H,2,5-9H2,1H3
InChIKey
HAYBWDINAFTFCJ-UHFFFAOYSA-N
Compound name
N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

494.12357 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.13085 214.9
[M+Na]+ 517.11279 222.5
[M-H]- 493.11629 217.7
[M+NH4]+ 512.15739 217.2
[M+K]+ 533.08673 216.1
[M+H-H2O]+ 477.12083 201.0
[M+HCOO]- 539.12177 219.8
[M+CH3COO]- 553.13742 240.4
[M+Na-2H]- 515.09824 214.8
[M]+ 494.12302 213.9
[M]- 494.12412 213.9
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