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 192.3
[M+Na]+ 421.13702 199.9
[M-H]- 397.14052 195.8
[M+NH4]+ 416.18162 204.4
[M+K]+ 437.11096 198.6
[M+H-H2O]+ 381.14506 184.3
[M+HCOO]- 443.14600 208.4
[M+CH3COO]- 457.16165 224.6
[M+Na-2H]- 419.12247 190.9
[M]+ 398.14725 201.7
[M]- 398.14835 201.7
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.