CID 56649347

Asivatrep

Structural Information

Molecular Formula
C21H22F5N3O3S
SMILES
CCCC1=C(C=CC(=N1)C(F)(F)F)/C=C/C(=O)N[C@H](C)C2=CC(=C(C(=C2)F)NS(=O)(=O)C)F
InChI
InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1
InChIKey
UKGJZDSUJSPAJL-YPUOHESYSA-N
Compound name
(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

22502
Patents

491.13022 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.13750 208.0
[M+Na]+ 514.11944 211.7
[M+NH4]+ 509.16404 207.7
[M+K]+ 530.09338 206.9
[M-H]- 490.12294 202.2
[M+Na-2H]- 512.10489 207.8
[M]+ 491.12967 206.6
[M]- 491.13077 206.6
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