CID 5273764

Chembl222153

Structural Information

Molecular Formula
C20H24N2O3
SMILES
CCCC1(C2=C(CCO1)C3=C(C=CC(=C3N2)C)C#N)CC(=O)OCC
InChI
InChI=1S/C20H24N2O3/c1-4-9-20(11-16(23)24-5-2)19-15(8-10-25-20)17-14(12-21)7-6-13(3)18(17)22-19/h6-7,22H,4-5,8-11H2,1-3H3
InChIKey
HRFANORJFZGBMH-UHFFFAOYSA-N
Compound name
ethyl 2-(5-cyano-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

340.17868 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.18596 182.2
[M+Na]+ 363.16790 193.5
[M-H]- 339.17140 184.4
[M+NH4]+ 358.21250 197.0
[M+K]+ 379.14184 185.9
[M+H-H2O]+ 323.17594 168.9
[M+HCOO]- 385.17688 195.0
[M+CH3COO]- 399.19253 220.0
[M+Na-2H]- 361.15335 184.2
[M]+ 340.17813 181.1
[M]- 340.17923 181.1
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