CID 89496273

Sacibertinib

Structural Information

Molecular Formula
C32H31ClN6O4
SMILES
CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)O[C@H]5CCOC5
InChI
InChI=1S/C32H31ClN6O4/c1-39(2)12-5-7-31(40)38-28-15-25-27(16-30(28)43-24-10-13-41-20-24)36-18-21(17-34)32(25)37-22-8-9-29(26(33)14-22)42-19-23-6-3-4-11-35-23/h3-9,11,14-16,18,24H,10,12-13,19-20H2,1-2H3,(H,36,37)(H,38,40)/b7-5+/t24-/m0/s1
InChIKey
ZGYIXVSQHOKQRZ-COIATFDQSA-N
Compound name
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34550
Patents

598.20953 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.21681 246.2
[M+Na]+ 621.19875 251.9
[M-H]- 597.20225 253.6
[M+NH4]+ 616.24335 246.1
[M+K]+ 637.17269 243.5
[M+H-H2O]+ 581.20679 226.4
[M+HCOO]- 643.20773 255.8
[M+CH3COO]- 657.22338 249.0
[M+Na-2H]- 619.18420 243.1
[M]+ 598.20898 245.0
[M]- 598.21008 245.0
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

patents stripe