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

35
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

literature stripe

Patent stripe

patents stripe