CID 5273819

Chembl1207218

Structural Information

Molecular Formula
C20H13IO7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3CO)C(=O)O)C(=CC5=C4OCO5)I
InChI
InChI=1S/C20H13IO7/c21-13-5-16-19(28-8-27-16)18-11(13)4-10(20(23)24)12(6-22)17(18)9-1-2-14-15(3-9)26-7-25-14/h1-5,22H,6-8H2,(H,23,24)
InChIKey
UEAQYENJHDEXRL-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

491.9706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.97788 192.5
[M+Na]+ 514.95982 194.8
[M-H]- 490.96332 195.5
[M+NH4]+ 510.00442 199.5
[M+K]+ 530.93376 200.6
[M+H-H2O]+ 474.96786 184.8
[M+HCOO]- 536.96880 201.0
[M+CH3COO]- 550.98445 199.2
[M+Na-2H]- 512.94527 183.6
[M]+ 491.97005 195.7
[M]- 491.97115 195.7
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