CID 6096798

Chembl367772

Structural Information

Molecular Formula
C17H17N3O4
SMILES
C1CCC(CC1)CN2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4
InChI
InChI=1S/C17H17N3O4/c21-14-10-11(15(22)13-12(14)18-6-7-19-13)17(24)20(16(10)23)8-9-4-2-1-3-5-9/h6-7,9,18-19H,1-5,8H2
InChIKey
CSOUUJFQSFNEQX-UHFFFAOYSA-N
Compound name
7-(cyclohexylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

327.12192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12920 174.3
[M+Na]+ 350.11114 185.1
[M-H]- 326.11464 177.2
[M+NH4]+ 345.15574 186.8
[M+K]+ 366.08508 177.6
[M+H-H2O]+ 310.11918 165.4
[M+HCOO]- 372.12012 189.1
[M+CH3COO]- 386.13577 184.3
[M+Na-2H]- 348.09659 176.6
[M]+ 327.12137 173.0
[M]- 327.12247 173.0
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