CID 101900149

(s)-4-hydroxy-5-(3,4,5-trihydroxyphenyl)valeric acid

Structural Information

Molecular Formula
C11H14O6
SMILES
C1=C(C=C(C(=C1O)O)O)C[C@H](CCC(=O)O)O
InChI
InChI=1S/C11H14O6/c12-7(1-2-10(15)16)3-6-4-8(13)11(17)9(14)5-6/h4-5,7,12-14,17H,1-3H2,(H,15,16)/t7-/m0/s1
InChIKey
YQEDZQHHBNDZEM-ZETCQYMHSA-N
Compound name
(4S)-4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

242.07904 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08632 151.3
[M+Na]+ 265.06826 157.6
[M-H]- 241.07176 148.6
[M+NH4]+ 260.11286 165.4
[M+K]+ 281.04220 154.9
[M+H-H2O]+ 225.07630 146.0
[M+HCOO]- 287.07724 167.0
[M+CH3COO]- 301.09289 182.6
[M+Na-2H]- 263.05371 151.4
[M]+ 242.07849 150.4
[M]- 242.07959 150.4
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.