PubChemLite - (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]+	479.11838	200.9
[M+Na]+	501.10032	201.5
[M-H]-	477.10382	199.0
[M+NH4]+	496.14492	202.9
[M+K]+	517.07426	202.5
[M+H-H2O]+	461.10836	192.4
[M+HCOO]-	523.10930	210.2
[M+CH3COO]-	537.12495	226.4
[M+Na-2H]-	499.08577	194.1
[M]+	478.11055	203.8
[M]-	478.11165	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.11838

200.9

[M+Na]+

501.10032

201.5

[M-H]-

477.10382

199.0

[M+NH4]+

496.14492

202.9

[M+K]+

517.07426

202.5

[M+H-H2O]+

461.10836

192.4

[M+HCOO]-

523.10930

210.2

[M+CH3COO]-

537.12495

226.4

[M+Na-2H]-

499.08577

194.1

[M]+

478.11055

203.8

[M]-

478.11165

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

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