CID 10935926

4-hydroxyenterolactone

Structural Information

Molecular Formula
C18H18O5
SMILES
C1[C@@H]([C@H](C(=O)O1)CC2=CC(=C(C=C2)O)O)CC3=CC(=CC=C3)O
InChI
InChI=1S/C18H18O5/c19-14-3-1-2-11(7-14)6-13-10-23-18(22)15(13)8-12-4-5-16(20)17(21)9-12/h1-5,7,9,13,15,19-21H,6,8,10H2/t13-,15+/m0/s1
InChIKey
NFWHNQANQSCHGT-DZGCQCFKSA-N
Compound name
(3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

314.11542 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12270 171.1
[M+Na]+ 337.10464 178.2
[M-H]- 313.10814 178.2
[M+NH4]+ 332.14924 184.1
[M+K]+ 353.07858 174.4
[M+H-H2O]+ 297.11268 164.2
[M+HCOO]- 359.11362 189.1
[M+CH3COO]- 373.12927 199.2
[M+Na-2H]- 335.09009 171.1
[M]+ 314.11487 170.6
[M]- 314.11597 170.6
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