CID 71597519

(2s)-2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxy-phenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid

Structural Information

Molecular Formula
C20H22O8
SMILES
COC1=C(C=C(C=C1)C(C2=CC3=C(C=C2)OCO3)[C@@H](C(CO)CO)C(=O)O)O
InChI
InChI=1S/C20H22O8/c1-26-15-4-2-11(6-14(15)23)18(19(20(24)25)13(8-21)9-22)12-3-5-16-17(7-12)28-10-27-16/h2-7,13,18-19,21-23H,8-10H2,1H3,(H,24,25)/t18?,19-/m1/s1
InChIKey
MYACVXQAJCXMKH-MUMRKEEXSA-N
Compound name
(2S)-2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.13147 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.13875 189.3
[M+Na]+ 413.12069 192.3
[M-H]- 389.12419 192.6
[M+NH4]+ 408.16529 197.1
[M+K]+ 429.09463 192.7
[M+H-H2O]+ 373.12873 182.7
[M+HCOO]- 435.12967 200.3
[M+CH3COO]- 449.14532 213.2
[M+Na-2H]- 411.10614 187.5
[M]+ 390.13092 192.1
[M]- 390.13202 192.1
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.