CID 263211

32634-68-7

Structural Information

Molecular Formula
C20H18O8
SMILES
CC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
InChI
InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKey
CMIBUZBMZCBCAT-HOTGVXAUSA-N
Compound name
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

15048
Patents

386.10016 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10744 184.0
[M+Na]+ 409.08938 192.4
[M+NH4]+ 404.13398 186.3
[M+K]+ 425.06332 191.6
[M-H]- 385.09288 182.6
[M+Na-2H]- 407.07483 186.7
[M]+ 386.09961 184.1
[M]- 386.10071 184.1
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