CID 11235504

3-desmorpholinyl-3-hydroxyethylamino gefitinib

Structural Information

Molecular Formula
C20H22ClFN4O3
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCNCCO
InChI
InChI=1S/C20H22ClFN4O3/c1-28-18-11-17-14(10-19(18)29-8-2-5-23-6-7-27)20(25-12-24-17)26-13-3-4-16(22)15(21)9-13/h3-4,9-12,23,27H,2,5-8H2,1H3,(H,24,25,26)
InChIKey
WDGXWUJUPXLCDK-UHFFFAOYSA-N
Compound name
2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylamino]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

420.13644 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14372 196.3
[M+Na]+ 443.12566 204.2
[M-H]- 419.12916 198.4
[M+NH4]+ 438.17026 204.6
[M+K]+ 459.09960 197.2
[M+H-H2O]+ 403.13370 185.2
[M+HCOO]- 465.13464 211.0
[M+CH3COO]- 479.15029 228.9
[M+Na-2H]- 441.11111 200.6
[M]+ 420.13589 201.4
[M]- 420.13699 201.4
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