CID 24208955

853348-94-4

Structural Information

Molecular Formula
C17H20N2O5
SMILES
CC(=O)C1=C([C@@H]([C@H]2N1N=CC3=C2CCCC3)C(=O)OC)C(=O)OC
InChI
InChI=1S/C17H20N2O5/c1-9(20)14-12(16(21)23-2)13(17(22)24-3)15-11-7-5-4-6-10(11)8-18-19(14)15/h8,13,15H,4-7H2,1-3H3/t13-,15-/m0/s1
InChIKey
GWDIPWDHUZAKIM-ZFWWWQNUSA-N
Compound name
dimethyl (1S,10bR)-3-acetyl-1,7,8,9,10,10b-hexahydropyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14448 175.8
[M+Na]+ 355.12642 182.3
[M-H]- 331.12992 178.1
[M+NH4]+ 350.17102 190.6
[M+K]+ 371.10036 180.3
[M+H-H2O]+ 315.13446 168.4
[M+HCOO]- 377.13540 189.4
[M+CH3COO]- 391.15105 211.1
[M+Na-2H]- 353.11187 174.6
[M]+ 332.13665 178.2
[M]- 332.13775 178.2
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.