CID 3081361

Vandetanib

Structural Information

Molecular Formula
C22H24BrFN4O2
SMILES
CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC
InChI
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
InChIKey
UHTHHESEBZOYNR-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

823
References

55397
Patents

474.10666 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.11394 209.7
[M+Na]+ 497.09588 214.2
[M+NH4]+ 492.14048 212.4
[M+K]+ 513.06982 211.5
[M-H]- 473.09938 212.3
[M+Na-2H]- 495.08133 212.6
[M]+ 474.10611 209.9
[M]- 474.10721 209.9
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