CID 42609709

[11c]erlotinib

Structural Information

Molecular Formula
C23H25N3O4
SMILES
COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCOC[11CH3]
InChI
InChI=1S/C23H25N3O4/c1-4-17-7-6-8-18(13-17)26-23-19-14-21(30-12-10-28-5-2)22(29-11-9-27-3)15-20(19)24-16-25-23/h1,6-8,13-16H,5,9-12H2,2-3H3,(H,24,25,26)/i2-1
InChIKey
CGGCTVKVZKTIME-JVVVGQRLSA-N
Compound name
6-(2-(211C)ethoxyethoxy)-N-(3-ethynylphenyl)-7-(2-methoxyethoxy)quinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

406.19595 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20323 195.5
[M+Na]+ 429.18517 203.9
[M-H]- 405.18867 196.5
[M+NH4]+ 424.22977 202.3
[M+K]+ 445.15911 196.7
[M+H-H2O]+ 389.19321 178.1
[M+HCOO]- 451.19415 209.4
[M+CH3COO]- 465.20980 231.0
[M+Na-2H]- 427.17062 198.2
[M]+ 406.19540 196.0
[M]- 406.19650 196.0
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

patents stripe