CID 4089074

7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-7,12-dihydro-6h-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine

Structural Information

Molecular Formula
C26H21ClN4O3
SMILES
COC1=C(C=C(C=C1)C2C3=C(C4=CC=CC=C4O2)NC5=NC=NN5C3C6=CC=C(C=C6)Cl)OC
InChI
InChI=1S/C26H21ClN4O3/c1-32-20-12-9-16(13-21(20)33-2)25-22-23(18-5-3-4-6-19(18)34-25)30-26-28-14-29-31(26)24(22)15-7-10-17(27)11-8-15/h3-14,24-25H,1-2H3,(H,28,29,30)
InChIKey
RYLBXYSQGBFZHB-UHFFFAOYSA-N
Compound name
11-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.13022 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.13750 214.9
[M+Na]+ 495.11944 224.8
[M-H]- 471.12294 221.3
[M+NH4]+ 490.16404 220.4
[M+K]+ 511.09338 217.0
[M+H-H2O]+ 455.12748 201.5
[M+HCOO]- 517.12842 220.6
[M+CH3COO]- 531.14407 221.8
[M+Na-2H]- 493.10489 215.8
[M]+ 472.12967 218.8
[M]- 472.13077 218.8
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

No patent data available for this compound.