PubChemLite - 2-deoxy-3,4-bis-o-[3-(4-hydroxyphenyl)propanoyl]-l-threo-pentaric acid (C23H20O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1

InChIKey

VJLMRHSHSNLOGC-NOPZTHQXSA-N

Compound name

(2R,3S)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]pentanedioic 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]+	457.11293	200.4
[M+Na]+	479.09487	201.5
[M-H]-	455.09837	200.6
[M+NH4]+	474.13947	204.5
[M+K]+	495.06881	200.0
[M+H-H2O]+	439.10291	191.9
[M+HCOO]-	501.10385	212.7
[M+CH3COO]-	515.11950	222.5
[M+Na-2H]-	477.08032	194.8
[M]+	456.10510	202.1
[M]-	456.10620	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.11293

200.4

[M+Na]+

479.09487

201.5

[M-H]-

455.09837

200.6

[M+NH4]+

474.13947

204.5

[M+K]+

495.06881

200.0

[M+H-H2O]+

439.10291

191.9

[M+HCOO]-

501.10385

212.7

[M+CH3COO]-

515.11950

222.5

[M+Na-2H]-

477.08032

194.8

[M]+

456.10510

202.1

[M]-

456.10620

202.1

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

2-deoxy-3,4-bis-o-[3-(4-hydroxyphenyl)propanoyl]-l-threo-pentaric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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