CID 135496227

O-desmethyl gefitinib

Structural Information

Molecular Formula
C21H22ClFN4O3
SMILES
C1COCCN1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)O
InChI
InChI=1S/C21H22ClFN4O3/c22-16-10-14(2-3-17(16)23)26-21-15-11-20(19(28)12-18(15)24-13-25-21)30-7-1-4-27-5-8-29-9-6-27/h2-3,10-13,28H,1,4-9H2,(H,24,25,26)
InChIKey
IFMMYZUUCFPEHR-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-fluoroanilino)-6-(3-morpholin-4-ylpropoxy)quinazolin-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

432.13644 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14372 202.2
[M+Na]+ 455.12566 208.9
[M-H]- 431.12916 205.7
[M+NH4]+ 450.17026 206.7
[M+K]+ 471.09960 202.3
[M+H-H2O]+ 415.13370 188.8
[M+HCOO]- 477.13464 209.9
[M+CH3COO]- 491.15029 208.7
[M+Na-2H]- 453.11111 204.9
[M]+ 432.13589 202.4
[M]- 432.13699 202.4
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

No patent data available for this compound.