CID 24212945

Diisopropyl 3-(4-chlorobenzoyl)-1,10b-dihydropyrrolo(2,1-a)phthalazine-1,2-dicarboxylate

Structural Information

Molecular Formula
C26H25ClN2O5
SMILES
CC(C)OC(=O)C1C2C3=CC=CC=C3C=NN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H25ClN2O5/c1-14(2)33-25(31)20-21(26(32)34-15(3)4)23(24(30)16-9-11-18(27)12-10-16)29-22(20)19-8-6-5-7-17(19)13-28-29/h5-15,20,22H,1-4H3
InChIKey
ZLGODZPLEBLHQJ-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-chlorobenzoyl)-1,10b-dihydropyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.1452 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.15248 212.2
[M+Na]+ 503.13442 218.5
[M-H]- 479.13792 217.9
[M+NH4]+ 498.17902 221.3
[M+K]+ 519.10836 214.1
[M+H-H2O]+ 463.14246 203.5
[M+HCOO]- 525.14340 220.4
[M+CH3COO]- 539.15905 239.1
[M+Na-2H]- 501.11987 207.6
[M]+ 480.14465 219.4
[M]- 480.14575 219.4
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.