CID 146170825

Butyrolactone iia

Structural Information

Molecular Formula
C18H14O7
SMILES
C1=CC(=CC=C1C[C@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)O)O
InChI
InChI=1S/C18H14O7/c19-12-5-1-10(2-6-12)9-18(17(23)24)14(15(21)16(22)25-18)11-3-7-13(20)8-4-11/h1-8,19-21H,9H2,(H,23,24)/t18-/m0/s1
InChIKey
DVKOSMUSPQXJAK-SFHVURJKSA-N
Compound name
(2S)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.07394 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08122 175.7
[M+Na]+ 365.06316 187.2
[M+NH4]+ 360.10776 181.7
[M+K]+ 381.03710 184.0
[M-H]- 341.06666 178.8
[M+Na-2H]- 363.04861 181.7
[M]+ 342.07339 178.0
[M]- 342.07449 178.0
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.