PubChemLite - Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2s,3s)- (C20H18O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe