CID 510461

Ly353351

Structural Information

Molecular Formula
C20H22N2O6
SMILES
CCCC(=O)C1C2=CC=CC=C2C(=O)N(C1=O)CC(=O)N3CCCC3C(=O)O
InChI
InChI=1S/C20H22N2O6/c1-2-6-15(23)17-12-7-3-4-8-13(12)18(25)22(19(17)26)11-16(24)21-10-5-9-14(21)20(27)28/h3-4,7-8,14,17H,2,5-6,9-11H2,1H3,(H,27,28)
InChIKey
MAZVSLJGURTXES-UHFFFAOYSA-N
Compound name
1-[2-(4-butanoyl-1,3-dioxo-4H-isoquinolin-2-yl)acetyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.1478 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15508 188.4
[M+Na]+ 409.13702 193.1
[M-H]- 385.14052 191.3
[M+NH4]+ 404.18162 198.7
[M+K]+ 425.11096 189.7
[M+H-H2O]+ 369.14506 180.4
[M+HCOO]- 431.14600 200.2
[M+CH3COO]- 445.16165 219.1
[M+Na-2H]- 407.12247 183.4
[M]+ 386.14725 187.8
[M]- 386.14835 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.