CID 45051141

8-(4-bromobenzoyl)-10-(4-methylphenyl)-11a,11b-dihydro-8h-cyclopenta(3,4)pyrrolo(2,1-a)phthalazine-9,11(8ah,10h)-dione

Structural Information

Molecular Formula
C28H21BrN2O3
SMILES
CC1=CC=C(C=C1)C2C(=O)C3C(C2=O)C(N4C3C5=CC=CC=C5C=N4)C(=O)C6=CC=C(C=C6)Br
InChI
InChI=1S/C28H21BrN2O3/c1-15-6-8-16(9-7-15)21-27(33)22-23(28(21)34)25(26(32)17-10-12-19(29)13-11-17)31-24(22)20-5-3-2-4-18(20)14-30-31/h2-14,21-25H,1H3
InChIKey
METUVYKPOPQCDB-UHFFFAOYSA-N
Compound name
11-(4-bromobenzoyl)-14-(4-methylphenyl)-9,10-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.07355 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.08083 223.0
[M+Na]+ 535.06277 233.4
[M-H]- 511.06627 235.3
[M+NH4]+ 530.10737 236.5
[M+K]+ 551.03671 220.7
[M+H-H2O]+ 495.07081 220.5
[M+HCOO]- 557.07175 235.0
[M+CH3COO]- 571.08740 232.5
[M+Na-2H]- 533.04822 218.7
[M]+ 512.07300 241.0
[M]- 512.07410 241.0
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.