CID 45051155

1,2-diisopropyl 3-methyl pyrrolo(2,1-a)phthalazine-1,2,3-tricarboxylate

Structural Information

Molecular Formula
C21H22N2O6
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=NN2C(=C1C(=O)OC(C)C)C(=O)OC
InChI
InChI=1S/C21H22N2O6/c1-11(2)28-19(24)15-16(20(25)29-12(3)4)18(21(26)27-5)23-17(15)14-9-7-6-8-13(14)10-22-23/h6-12H,1-5H3
InChIKey
JSGOGVVMYVILSE-UHFFFAOYSA-N
Compound name
3-O-methyl 1-O,2-O-dipropan-2-yl pyrrolo[2,1-a]phthalazine-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1478 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15508 190.4
[M+Na]+ 421.13702 201.1
[M+NH4]+ 416.18162 194.4
[M+K]+ 437.11096 199.9
[M-H]- 397.14052 189.0
[M+Na-2H]- 419.12247 191.7
[M]+ 398.14725 191.2
[M]- 398.14835 191.2
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.