CID 45051175

1,2-diisopropyl 3-methyl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate

Structural Information

Molecular Formula
C22H23NO6
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC(C)C)C(=O)OC
InChI
InChI=1S/C22H23NO6/c1-12(2)28-20(24)16-17(21(25)29-13(3)4)19(22(26)27-5)23-11-10-14-8-6-7-9-15(14)18(16)23/h6-13H,1-5H3
InChIKey
UOISMFPBKYCKOA-UHFFFAOYSA-N
Compound name
3-O-methyl 1-O,2-O-dipropan-2-yl pyrrolo[2,1-a]isoquinoline-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.15253 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15981 193.0
[M+Na]+ 420.14175 200.2
[M-H]- 396.14525 197.6
[M+NH4]+ 415.18635 206.5
[M+K]+ 436.11569 198.9
[M+H-H2O]+ 380.14979 185.7
[M+HCOO]- 442.15073 210.1
[M+CH3COO]- 456.16638 224.9
[M+Na-2H]- 418.12720 191.0
[M]+ 397.15198 202.3
[M]- 397.15308 202.3
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.