CID 628301

Trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate

Structural Information

Molecular Formula
C18H15NO6
SMILES
COC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H15NO6/c1-23-16(20)12-13(17(21)24-2)15(18(22)25-3)19-9-8-10-6-4-5-7-11(10)14(12)19/h4-9H,1-3H3
InChIKey
LBIZAJRRCYJCDI-UHFFFAOYSA-N
Compound name
trimethyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

341.08994 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09722 175.1
[M+Na]+ 364.07916 184.9
[M-H]- 340.08266 180.4
[M+NH4]+ 359.12376 191.3
[M+K]+ 380.05310 183.1
[M+H-H2O]+ 324.08720 168.0
[M+HCOO]- 386.08814 195.7
[M+CH3COO]- 400.10379 211.4
[M+Na-2H]- 362.06461 177.3
[M]+ 341.08939 184.3
[M]- 341.09049 184.3
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