CID 45051157

Diisopropyl (1s,10br)-3-(4-bromobenzoyl)-1,10b-dihydropyrrolo(2,1-a)phthalazine-1,2-dicarboxylate

Structural Information

Molecular Formula
C26H25BrN2O5
SMILES
CC(C)OC(=O)[C@@H]1[C@@H]2C3=CC=CC=C3C=NN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C26H25BrN2O5/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/t20-,22-/m0/s1
InChIKey
GMTJXLAJGDBVFH-UNMCSNQZSA-N
Compound name
dipropan-2-yl (1S,10bR)-3-(4-bromobenzoyl)-1,10b-dihydropyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.09467 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.10195 218.2
[M+Na]+ 547.08389 225.5
[M-H]- 523.08739 225.9
[M+NH4]+ 542.12849 228.4
[M+K]+ 563.05783 215.6
[M+H-H2O]+ 507.09193 215.5
[M+HCOO]- 569.09287 228.6
[M+CH3COO]- 583.10852 241.7
[M+Na-2H]- 545.06934 214.6
[M]+ 524.09412 240.6
[M]- 524.09522 240.6
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.