CID 44389277

5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone

Structural Information

Molecular Formula
C11H12O5
SMILES
C1CC(=O)OC1CC2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5,7,12-13,15H,1-3H2
InChIKey
CZVAQLJEUUFQCH-UHFFFAOYSA-N
Compound name
5-[(3,4,5-trihydroxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

53
Patents

224.06847 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07575 145.3
[M+Na]+ 247.05769 153.4
[M-H]- 223.06119 149.5
[M+NH4]+ 242.10229 162.3
[M+K]+ 263.03163 151.3
[M+H-H2O]+ 207.06573 140.2
[M+HCOO]- 269.06667 164.3
[M+CH3COO]- 283.08232 180.7
[M+Na-2H]- 245.04314 147.7
[M]+ 224.06792 144.5
[M]- 224.06902 144.5
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