CID 24883486

(1s)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate

Structural Information

Molecular Formula
C19H14N2O6
SMILES
CC(=O)O[C@@H](C1=CC=CC=C1)C(=O)NC2=CC=CC3=C2C(=O)C(=O)NC3=O
InChI
InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1
InChIKey
NKBDSMREMMRFSI-INIZCTEOSA-N
Compound name
[(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

366.08517 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.09245 179.8
[M+Na]+ 389.07439 185.4
[M-H]- 365.07789 184.4
[M+NH4]+ 384.11899 189.9
[M+K]+ 405.04833 182.1
[M+H-H2O]+ 349.08243 170.8
[M+HCOO]- 411.08337 196.4
[M+CH3COO]- 425.09902 216.5
[M+Na-2H]- 387.05984 180.9
[M]+ 366.08462 179.1
[M]- 366.08572 179.1
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

patents stripe