CID 156472638

Kras g12c inhibitor 19

Structural Information

Molecular Formula
C25H19ClF2N4O3S
SMILES
C=CC(=O)N1CCN2[C@H](C1)CCOC3=C(C(=C(C=C3C2=O)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)Cl
InChI
InChI=1S/C25H19ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h2-4,9,12H,1,5-8,11,30H2/t12-/m0/s1
InChIKey
OZUPICRWMLEFCS-LBPRGKRZSA-N
Compound name
4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

528.08344 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.09072 198.0
[M+Na]+ 551.07266 201.3
[M+NH4]+ 546.11726 198.4
[M+K]+ 567.04660 197.4
[M-H]- 527.07616 196.2
[M+Na-2H]- 549.05811 196.3
[M]+ 528.08289 197.8
[M]- 528.08399 197.8
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