CID 45051083

853317-71-2

Structural Information

Molecular Formula
C27H25NO5
SMILES
CC(C)OC(=O)C1=C2C3=CC=CC=C3C=CN2C(=C1C(=O)OC(C)C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C27H25NO5/c1-16(2)32-26(30)21-22(27(31)33-17(3)4)24(25(29)19-11-6-5-7-12-19)28-15-14-18-10-8-9-13-20(18)23(21)28/h5-17H,1-4H3
InChIKey
GGUFCKZHBFXLFI-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-benzoylpyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.17328 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18056 207.9
[M+Na]+ 466.16250 213.9
[M-H]- 442.16600 215.2
[M+NH4]+ 461.20710 218.7
[M+K]+ 482.13644 210.5
[M+H-H2O]+ 426.17054 198.7
[M+HCOO]- 488.17148 224.1
[M+CH3COO]- 502.18713 234.0
[M+Na-2H]- 464.14795 205.1
[M]+ 443.17273 214.6
[M]- 443.17383 214.6
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.