CID 104999

82499-00-1

Structural Information

Molecular Formula
C17H18N2O4
SMILES
CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC
InChI
InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3
InChIKey
GADIKQPUNWAMEB-UHFFFAOYSA-N
Compound name
methyl 4-ethyl-6,7-dimethoxy-9H-pyrido[3,4-b]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

245
References

527
Patents

314.12665 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 172.8
[M+Na]+ 337.11587 183.9
[M-H]- 313.11937 175.5
[M+NH4]+ 332.16047 188.7
[M+K]+ 353.08981 179.8
[M+H-H2O]+ 297.12391 165.2
[M+HCOO]- 359.12485 192.1
[M+CH3COO]- 373.14050 206.6
[M+Na-2H]- 335.10132 176.1
[M]+ 314.12610 180.6
[M]- 314.12720 180.6
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