CID 176870

Erlotinib

Structural Information

Molecular Formula
C22H23N3O4
SMILES
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
InChI
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
InChIKey
AAKJLRGGTJKAMG-UHFFFAOYSA-N
Compound name
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

6653
References

98373
Patents

393.16885 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17613 192.0
[M+Na]+ 416.15807 200.8
[M-H]- 392.16157 193.1
[M+NH4]+ 411.20267 199.3
[M+K]+ 432.13201 193.8
[M+H-H2O]+ 376.16611 174.7
[M+HCOO]- 438.16705 206.1
[M+CH3COO]- 452.18270 228.5
[M+Na-2H]- 414.14352 195.1
[M]+ 393.16830 192.2
[M]- 393.16940 192.2
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.