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

98837
Patents

393.16885 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.176126 192.0
[M+Na]+ 416.158068 200.8
[M-H]- 392.161574 193.1
[M+NH4]+ 411.202673 199.3
[M+K]+ 432.132008 193.8
[M+H-H2O]+ 376.166110 174.7
[M+HCOO]- 438.167051 206.1
[M+CH3COO]- 452.182701 228.5
[M+Na-2H]- 414.143516 195.1
[M]+ 393.16830142 192.2
[M]- 393.16939858 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

literature stripe

Patent stripe

patents stripe