CID 11190016

4-defluoro-4-hydroxy gefitinib

Structural Information

Molecular Formula
C22H25ClN4O4
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)O)Cl)OCCCN4CCOCC4
InChI
InChI=1S/C22H25ClN4O4/c1-29-20-13-18-16(12-21(20)31-8-2-5-27-6-9-30-10-7-27)22(25-14-24-18)26-15-3-4-19(28)17(23)11-15/h3-4,11-14,28H,2,5-10H2,1H3,(H,24,25,26)
InChIKey
IQWXTDMHBQBADK-UHFFFAOYSA-N
Compound name
2-chloro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

444.15643 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.163706 205.7
[M+Na]+ 467.145648 211.5
[M-H]- 443.149154 210.5
[M+NH4]+ 462.190253 209.6
[M+K]+ 483.119588 206.2
[M+H-H2O]+ 427.153690 193.0
[M+HCOO]- 489.154631 214.3
[M+CH3COO]- 503.170281 212.2
[M+Na-2H]- 465.131096 208.7
[M]+ 444.15588142 208.5
[M]- 444.15697858 208.5
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