CID 384765

Nsc675201

Structural Information

Molecular Formula
C22H28F3N5O5S
SMILES
CCOC(=O)C(C(F)(F)F)(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC(=CC(=N2)C)C)NC(=O)CC(C)C
InChI
InChI=1S/C22H28F3N5O5S/c1-6-35-19(32)21(22(23,24)25,29-18(31)11-13(2)3)28-16-7-9-17(10-8-16)36(33,34)30-20-26-14(4)12-15(5)27-20/h7-10,12-13,28H,6,11H2,1-5H3,(H,29,31)(H,26,27,30)
InChIKey
LUKRHXWOIHNNBT-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.17633 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.18361 219.1
[M+Na]+ 554.16555 222.1
[M-H]- 530.16905 218.7
[M+NH4]+ 549.21015 221.0
[M+K]+ 570.13949 218.6
[M+H-H2O]+ 514.17359 207.1
[M+HCOO]- 576.17453 226.8
[M+CH3COO]- 590.19018 250.7
[M+Na-2H]- 552.15100 221.1
[M]+ 531.17578 220.0
[M]- 531.17688 220.0
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

No patent data available for this compound.