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
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 |