CID 12866383

Adlumidiceine

Structural Information

Molecular Formula
C21H21NO7
SMILES
CN(C)CCC1=CC2=C(C=C1CC(=O)C3=C(C4=C(C=C3)OCO4)C(=O)O)OCO2
InChI
InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)
InChIKey
ZWRGIDKDYJXLHP-UHFFFAOYSA-N
Compound name
5-[2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1318 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13908 195.1
[M+Na]+ 422.12102 200.8
[M-H]- 398.12452 206.2
[M+NH4]+ 417.16562 205.4
[M+K]+ 438.09496 203.2
[M+H-H2O]+ 382.12906 190.2
[M+HCOO]- 444.13000 210.7
[M+CH3COO]- 458.14565 226.6
[M+Na-2H]- 420.10647 195.3
[M]+ 399.13125 202.9
[M]- 399.13235 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.