CID 153980

Tak-603

Structural Information

Molecular Formula
C25H26N4O6
SMILES
CCOC(=O)C1=C(C2=CC(=C(C=C2N=C1CN3C=NC=N3)OC)OC)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3
InChIKey
CLQRMSBSMHXMMC-UHFFFAOYSA-N
Compound name
ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

196
Patents

478.18524 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.19252 216.3
[M+Na]+ 501.17446 225.9
[M-H]- 477.17796 223.2
[M+NH4]+ 496.21906 221.2
[M+K]+ 517.14840 221.8
[M+H-H2O]+ 461.18250 203.6
[M+HCOO]- 523.18344 234.2
[M+CH3COO]- 537.19909 238.7
[M+Na-2H]- 499.15991 216.1
[M]+ 478.18469 228.4
[M]- 478.18579 228.4
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