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

4
Patents

406.19595 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.203226 195.5
[M+Na]+ 429.185168 203.9
[M-H]- 405.188674 196.5
[M+NH4]+ 424.229773 202.3
[M+K]+ 445.159108 196.7
[M+H-H2O]+ 389.193210 178.1
[M+HCOO]- 451.194151 209.4
[M+CH3COO]- 465.209801 231.0
[M+Na-2H]- 427.170616 198.2
[M]+ 406.19540142 196.0
[M]- 406.19649858 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