CID 45051177

Diisopropyl 3-(4-methylbenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate

Structural Information

Molecular Formula
C28H27NO5
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C=CC4=CC=CC=C43)C(=O)OC(C)C)C(=O)OC(C)C
InChI
InChI=1S/C28H27NO5/c1-16(2)33-27(31)22-23(28(32)34-17(3)4)25(26(30)20-12-10-18(5)11-13-20)29-15-14-19-8-6-7-9-21(19)24(22)29/h6-17H,1-5H3
InChIKey
QEDRDWVZDOUSCH-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-methylbenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.18893 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.19621 212.1
[M+Na]+ 480.17815 218.4
[M-H]- 456.18165 219.6
[M+NH4]+ 475.22275 222.6
[M+K]+ 496.15209 215.0
[M+H-H2O]+ 440.18619 203.0
[M+HCOO]- 502.18713 227.9
[M+CH3COO]- 516.20278 238.2
[M+Na-2H]- 478.16360 208.1
[M]+ 457.18838 219.5
[M]- 457.18948 219.5
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.