CID 139593425

Enitociclib

Structural Information

Molecular Formula
C19H18F2N4O2S
SMILES
COC1=C(C=CC(=C1)F)C2=CC(=NC=C2F)NC3=NC=CC(=C3)C[S@@](=N)(=O)C
InChI
InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)/t28-/m0/s1
InChIKey
YZCUMZWULWOUMD-NDEPHWFRSA-N
Compound name
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]-2-pyridinyl]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

7
Patents

404.11185 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.119126 192.9
[M+Na]+ 427.101068 202.3
[M-H]- 403.104574 198.1
[M+NH4]+ 422.145673 201.0
[M+K]+ 443.075008 194.4
[M+H-H2O]+ 387.109110 180.8
[M+HCOO]- 449.110051 208.1
[M+CH3COO]- 463.125701 226.2
[M+Na-2H]- 425.086516 195.7
[M]+ 404.11130142 193.6
[M]- 404.11239858 193.6
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