CID 154584945

Cs1p1 c-11

Structural Information

Molecular Formula
C27H23F4N3O3
SMILES
CC1=CC=CC=C1C2=C(C=C(C=C2)C3=NC(=NO3)C4=CC(=C(C=C4)CN([11CH3])CCC(=O)O)F)C(F)(F)F
InChI
InChI=1S/C27H23F4N3O3/c1-16-5-3-4-6-20(16)21-10-9-18(13-22(21)27(29,30)31)26-32-25(33-37-26)17-7-8-19(23(28)14-17)15-34(2)12-11-24(35)36/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,36)/i2-1
InChIKey
WGQKJRQXCSGORT-JVVVGQRLSA-N
Compound name
3-[[2-fluoro-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-(111C)methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.179 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.18628 221.7
[M+Na]+ 535.16822 230.9
[M+NH4]+ 530.21282 223.4
[M+K]+ 551.14216 226.9
[M-H]- 511.17172 222.3
[M+Na-2H]- 533.15367 225.8
[M]+ 512.17845 222.9
[M]- 512.17955 222.9
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

No patent data available for this compound.