CID 163307

Talmetoprim

Structural Information

Molecular Formula
C22H20N4O5
SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H20N4O5/c1-29-16-9-12(10-17(30-2)18(16)31-3)8-13-11-24-22(25-19(13)23)26-20(27)14-6-4-5-7-15(14)21(26)28/h4-7,9-11H,8H2,1-3H3,(H2,23,24,25)
InChIKey
MGBWNIUCAVQUCE-UHFFFAOYSA-N
Compound name
2-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

420.14337 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15065 201.4
[M+Na]+ 443.13259 211.5
[M-H]- 419.13609 209.3
[M+NH4]+ 438.17719 209.9
[M+K]+ 459.10653 206.5
[M+H-H2O]+ 403.14063 190.2
[M+HCOO]- 465.14157 220.6
[M+CH3COO]- 479.15722 231.4
[M+Na-2H]- 441.11804 200.9
[M]+ 420.14282 207.2
[M]- 420.14392 207.2
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