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]+ 363.15508 182.8
[M+Na]+ 385.13702 188.5
[M-H]- 361.14052 184.8
[M+NH4]+ 380.18162 196.3
[M+K]+ 401.11096 187.1
[M+H-H2O]+ 345.14506 175.1
[M+HCOO]- 407.14600 196.2
[M+CH3COO]- 421.16165 215.6
[M+Na-2H]- 383.12247 181.3
[M]+ 362.14725 186.8
[M]- 362.14835 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.