CID 44480399

Fruquintinib

Structural Information

Molecular Formula
C21H19N3O5
SMILES
CC1=C(C2=C(O1)C=C(C=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC)C(=O)NC
InChI
InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)
InChIKey
BALLNEJQLSTPIO-UHFFFAOYSA-N
Compound name
6-(6,7-dimethoxyquinazolin-4-yl)oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

79
References

1135
Patents

393.13248 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13976 193.1
[M+Na]+ 416.12170 203.8
[M-H]- 392.12520 201.3
[M+NH4]+ 411.16630 204.2
[M+K]+ 432.09564 201.1
[M+H-H2O]+ 376.12974 183.3
[M+HCOO]- 438.13068 213.9
[M+CH3COO]- 452.14633 225.8
[M+Na-2H]- 414.10715 197.4
[M]+ 393.13193 203.1
[M]- 393.13303 203.1
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