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 188.8
[M+Na]+ 380.19445 196.4
[M-H]- 356.19795 192.1
[M+NH4]+ 375.23905 203.9
[M+K]+ 396.16839 193.1
[M+H-H2O]+ 340.20249 180.1
[M+HCOO]- 402.20343 207.2
[M+CH3COO]- 416.21908 225.1
[M+Na-2H]- 378.17990 189.2
[M]+ 357.20468 196.7
[M]- 357.20578 196.7
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.