CID 9810979

191605-10-4

Structural Information

Molecular Formula
C20H18O10
SMILES
COC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)OC)C(=O)O
InChI
InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKey
KWWCVCFQHGKOMI-HOTGVXAUSA-N
Compound name
(2S,3S)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

296
Patents

418.09 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.09728 188.2
[M+Na]+ 441.07922 195.6
[M+NH4]+ 436.12382 189.4
[M+K]+ 457.05316 196.0
[M-H]- 417.08272 185.9
[M+Na-2H]- 439.06467 190.2
[M]+ 418.08945 187.8
[M]- 418.09055 187.8
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