CID 5273788

Chembl175951

Structural Information

Molecular Formula
C22H17NO7
SMILES
CN(C)C(=O)C1=C(C(=C2C(=C1)C=CC3=C2OCO3)C4=CC5=C(C=C4)OCO5)C(=O)O
InChI
InChI=1S/C22H17NO7/c1-23(2)21(24)13-7-11-4-6-15-20(30-10-28-15)18(11)17(19(13)22(25)26)12-3-5-14-16(8-12)29-9-27-14/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKey
YRTOLVMEXDSGIM-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-7-(dimethylcarbamoyl)benzo[g][1,3]benzodioxole-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

407.1005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10778 193.2
[M+Na]+ 430.08972 200.5
[M-H]- 406.09322 205.8
[M+NH4]+ 425.13432 204.2
[M+K]+ 446.06366 202.8
[M+H-H2O]+ 390.09776 188.4
[M+HCOO]- 452.09870 207.9
[M+CH3COO]- 466.11435 204.0
[M+Na-2H]- 428.07517 194.4
[M]+ 407.09995 200.4
[M]- 407.10105 200.4
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

patents stripe