CID 3051812

1h-pyrrolo(1,2,3-de)quinoxaline-6-carboxylic acid, 2,3-dihydro-1-(2-(diethylamino)ethyl)-5-methyl-2-oxo-, ethyl ester, (r-(r*,r*))-2,3-dihydroxybutanedioate (2:1)

Structural Information

Molecular Formula
C20H27N3O3
SMILES
CCN(CC)CCN1C(=O)CN2C(=C(C3=C2C1=CC=C3)C(=O)OCC)C
InChI
InChI=1S/C20H27N3O3/c1-5-21(6-2)11-12-22-16-10-8-9-15-18(20(25)26-7-3)14(4)23(19(15)16)13-17(22)24/h8-10H,5-7,11-13H2,1-4H3
InChIKey
SQTDAHJFELORKP-UHFFFAOYSA-N
Compound name
ethyl 9-[2-(diethylamino)ethyl]-2-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.20523 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.21251 186.4
[M+Na]+ 380.19445 197.6
[M+NH4]+ 375.23905 192.6
[M+K]+ 396.16839 193.0
[M-H]- 356.19795 187.1
[M+Na-2H]- 378.17990 187.8
[M]+ 357.20468 188.0
[M]- 357.20578 188.0
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.