(2r,3r)-2,3-bis[3-(3,4-dihydroxyphenyl)propanoyloxy]butanedioic acid (C22H22O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CCC(=O)O[C@H]([C@H](C(=O)O)OC(=O)CCC2=CC(=C(C=C2)O)O)C(=O)O)O)O

InChI

InChI=1S/C22H22O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-2,5-6,9-10,19-20,23-26H,3-4,7-8H2,(H,29,30)(H,31,32)/t19-,20-/m1/s1

InChIKey

LSABLHXNDXJOIS-WOJBJXKFSA-N

Compound name

(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)propanoyloxy]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]+	479.118376	200.9
[M+Na]+	501.100318	201.5
[M-H]-	477.103824	199.0
[M+NH4]+	496.144923	202.9
[M+K]+	517.074258	202.5
[M+H-H2O]+	461.108360	192.4
[M+HCOO]-	523.109301	210.2
[M+CH3COO]-	537.124951	226.4
[M+Na-2H]-	499.085766	194.1
[M]+	478.11055142	203.8
[M]-	478.11164858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.118376

200.9

[M+Na]+

501.100318

201.5

[M-H]-

477.103824

199.0

[M+NH4]+

496.144923

202.9

[M+K]+

517.074258

202.5

[M+H-H2O]+

461.108360

192.4

[M+HCOO]-

523.109301

210.2

[M+CH3COO]-

537.124951

226.4

[M+Na-2H]-

499.085766

194.1

[M]+

478.11055142

203.8

[M]-

478.11164858

203.8

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

(2r,3r)-2,3-bis[3-(3,4-dihydroxyphenyl)propanoyloxy]butanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe