CID 263211

Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2s,3s)-

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
4
Annotation Hits

21
References

16127
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 184.2
[M+Na]+ 409.08938 187.4
[M-H]- 385.09288 187.8
[M+NH4]+ 404.13398 193.0
[M+K]+ 425.06332 187.3
[M+H-H2O]+ 369.09742 176.1
[M+HCOO]- 431.09836 199.8
[M+CH3COO]- 445.11401 215.7
[M+Na-2H]- 407.07483 180.4
[M]+ 386.09961 187.3
[M]- 386.10071 187.3
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.