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

19
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

literature stripe

Patent stripe

patents stripe