CID 5387805

Nsc627590

Structural Information

Molecular Formula
C20H14O8
SMILES
C1OC2=C(O1)C=CC(=C2)/C=C(\C(=O)O)/C(=C/C3=CC4=C(OCO4)C=C3)/C(=O)O
InChI
InChI=1S/C20H14O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-8H,9-10H2,(H,21,22)(H,23,24)/b13-5-,14-6-
InChIKey
BFGVJWYCQSEQET-GFIWHYBVSA-N
Compound name
(2Z,3Z)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.06888 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07616 185.8
[M+Na]+ 405.05810 190.4
[M-H]- 381.06160 194.1
[M+NH4]+ 400.10270 195.1
[M+K]+ 421.03204 191.8
[M+H-H2O]+ 365.06614 181.8
[M+HCOO]- 427.06708 197.5
[M+CH3COO]- 441.08273 212.7
[M+Na-2H]- 403.04355 185.7
[M]+ 382.06833 189.1
[M]- 382.06943 189.1
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

No patent data available for this compound.