CID 5496628

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

Structural Information

Molecular Formula
C20H18O8
SMILES
C1OC2=C(O1)C=C(C=C2)C[C@@H]([C@H](CC3=CC4=C(C=C3)OCO4)C(=O)O)C(=O)O
InChI
InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1
InChIKey
FFYBYVPVYLMLAR-KBPBESRZSA-N
Compound name
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

386.10016 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10744 187.0
[M+Na]+ 409.08938 190.8
[M-H]- 385.09288 195.1
[M+NH4]+ 404.13398 196.1
[M+K]+ 425.06332 193.4
[M+H-H2O]+ 369.09742 182.8
[M+HCOO]- 431.09836 198.3
[M+CH3COO]- 445.11401 215.0
[M+Na-2H]- 407.07483 186.9
[M]+ 386.09961 191.8
[M]- 386.10071 191.8
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.