CID 24208965

853349-06-1

Structural Information

Molecular Formula
C18H22N2O6
SMILES
CCOC(=O)C1=C([C@@H]([C@H]2N1N=CC3=C2CCCC3)C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H22N2O6/c1-4-26-18(23)15-13(17(22)25-3)12(16(21)24-2)14-11-8-6-5-7-10(11)9-19-20(14)15/h9,12,14H,4-8H2,1-3H3/t12-,14-/m0/s1
InChIKey
NZWCCOOMGCLYFL-JSGCOSHPSA-N
Compound name
3-O-ethyl 1-O,2-O-dimethyl (1S,10bR)-1,7,8,9,10,10b-hexahydropyrrolo[2,1-a]phthalazine-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1478 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.155076 182.8
[M+Na]+ 385.137018 188.5
[M-H]- 361.140524 184.8
[M+NH4]+ 380.181623 196.3
[M+K]+ 401.110958 187.1
[M+H-H2O]+ 345.145060 175.1
[M+HCOO]- 407.146001 196.2
[M+CH3COO]- 421.161651 215.6
[M+Na-2H]- 383.122466 181.3
[M]+ 362.14725142 186.8
[M]- 362.14834858 186.8
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.