CID 45051153

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

Structural Information

Molecular Formula
C22H24N2O6
SMILES
CCOC(=O)C1=C(C(=C2N1N=CC3=CC=CC=C32)C(=O)OC(C)C)C(=O)OC(C)C
InChI
InChI=1S/C22H24N2O6/c1-6-28-22(27)19-17(21(26)30-13(4)5)16(20(25)29-12(2)3)18-15-10-8-7-9-14(15)11-23-24(18)19/h7-13H,6H2,1-5H3
InChIKey
OKLKVYHVSOSXOK-UHFFFAOYSA-N
Compound name
3-O-ethyl 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

412.16342 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17070 197.0
[M+Na]+ 435.15264 204.2
[M-H]- 411.15614 200.3
[M+NH4]+ 430.19724 208.5
[M+K]+ 451.12658 202.6
[M+H-H2O]+ 395.16068 188.9
[M+HCOO]- 457.16162 212.8
[M+CH3COO]- 471.17727 227.5
[M+Na-2H]- 433.13809 195.1
[M]+ 412.16287 206.8
[M]- 412.16397 206.8
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.