CID 5320347

483-89-6

Structural Information

Molecular Formula
C22H25NO8
SMILES
CNCCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2
InChI
InChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26)
InChIKey
GLKPKUBRBLNOSC-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

431.15802 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.16530 201.5
[M+Na]+ 454.14724 207.5
[M-H]- 430.15074 209.5
[M+NH4]+ 449.19184 210.3
[M+K]+ 470.12118 208.2
[M+H-H2O]+ 414.15528 193.7
[M+HCOO]- 476.15622 219.4
[M+CH3COO]- 490.17187 232.1
[M+Na-2H]- 452.13269 200.9
[M]+ 431.15747 211.4
[M]- 431.15857 211.4
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

patents stripe