CID 5496627

2-benzo[1,3]dioxol-5-ylmethyl-3-benzyl-succinic acid

Structural Information

Molecular Formula
C19H18O6
SMILES
C1OC2=C(O1)C=C(C=C2)C[C@@H]([C@H](CC3=CC=CC=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKey
ASEJDWRSZYAIOT-GJZGRUSLSA-N
Compound name
(2S,3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-benzylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

342.11035 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11763 179.0
[M+Na]+ 365.09957 182.5
[M-H]- 341.10307 184.6
[M+NH4]+ 360.14417 189.8
[M+K]+ 381.07351 182.2
[M+H-H2O]+ 325.10761 172.2
[M+HCOO]- 387.10855 193.4
[M+CH3COO]- 401.12420 206.4
[M+Na-2H]- 363.08502 179.4
[M]+ 342.10980 180.6
[M]- 342.11090 180.6
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