CID 4369485

4-[(3as,4r,7r,8as,8br)-2-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

Structural Information

Molecular Formula
C24H24N4O5
SMILES
C1[C@H](CN2[C@@H]1[C@H]3[C@@H]([C@@H]2C4=CC=C(C=C4)C(=N)N)C(=O)N(C3=O)CC5=CC6=C(C=C5)OCO6)O
InChI
InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1
InChIKey
CETLUACQMGBMFH-ZALSBGIRSA-N
Compound name
4-[(3aS,4R,7R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

448.17468 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18196 200.6
[M+Na]+ 471.16390 206.3
[M-H]- 447.16740 211.7
[M+NH4]+ 466.20850 212.6
[M+K]+ 487.13784 203.5
[M+H-H2O]+ 431.17194 196.8
[M+HCOO]- 493.17288 213.7
[M+CH3COO]- 507.18853 209.1
[M+Na-2H]- 469.14935 193.3
[M]+ 448.17413 199.9
[M]- 448.17523 199.9
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.