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 174.2
[M+Na]+ 365.06316 182.4
[M-H]- 341.06666 180.9
[M+NH4]+ 360.10776 187.1
[M+K]+ 381.03710 179.6
[M+H-H2O]+ 325.07120 168.1
[M+HCOO]- 387.07214 191.6
[M+CH3COO]- 401.08779 201.4
[M+Na-2H]- 363.04861 175.4
[M]+ 342.07339 175.5
[M]- 342.07449 175.5
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.