CID 45051515

Diisopropyl 3-((1,1'-biphenyl)-4-ylcarbonyl)pyrrolo(2,1-a)isoquinoline-1,2-dicarboxylate

Structural Information

Molecular Formula
C33H29NO5
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H29NO5/c1-20(2)38-32(36)27-28(33(37)39-21(3)4)30(34-19-18-24-12-8-9-13-26(24)29(27)34)31(35)25-16-14-23(15-17-25)22-10-6-5-7-11-22/h5-21H,1-4H3
InChIKey
OXZCVGOTJYZURI-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-phenylbenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.2046 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.21188 229.1
[M+Na]+ 542.19382 233.8
[M-H]- 518.19732 239.0
[M+NH4]+ 537.23842 235.9
[M+K]+ 558.16776 229.5
[M+H-H2O]+ 502.20186 217.9
[M+HCOO]- 564.20280 243.9
[M+CH3COO]- 578.21845 248.5
[M+Na-2H]- 540.17927 224.5
[M]+ 519.20405 235.0
[M]- 519.20515 235.0
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.