PubChemLite - (3r,4r)-1-methyl-2,5-dioxopyrrolidine-3,4-diyl bis(3,4,5-trihydroxybenzoate) (C19H15NO12)

Structural Information

Molecular Formula

SMILES

CN1C(=O)[C@@H]([C@H](C1=O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O

InChI

InChI=1S/C19H15NO12/c1-20-16(27)14(31-18(29)6-2-8(21)12(25)9(22)3-6)15(17(20)28)32-19(30)7-4-10(23)13(26)11(24)5-7/h2-5,14-15,21-26H,1H3/t14-,15-/m1/s1

InChIKey

QDOASLBLQRCJOE-HUUCEWRRSA-N

Compound name

[(3R,4R)-1-methyl-2,5-dioxo-4-(3,4,5-trihydroxybenzoyl)oxypyrrolidin-3-yl] 3,4,5-trihydroxybenzoate

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]+	450.06670	191.1
[M+Na]+	472.04864	197.7
[M-H]-	448.05214	193.9
[M+NH4]+	467.09324	196.1
[M+K]+	488.02258	197.2
[M+H-H2O]+	432.05668	183.9
[M+HCOO]-	494.05762	202.8
[M+CH3COO]-	508.07327	223.1
[M+Na-2H]-	470.03409	185.3
[M]+	449.05887	194.1
[M]-	449.05997	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.06670

191.1

[M+Na]+

472.04864

197.7

[M-H]-

448.05214

193.9

[M+NH4]+

467.09324

196.1

[M+K]+

488.02258

197.2

[M+H-H2O]+

432.05668

183.9

[M+HCOO]-

494.05762

202.8

[M+CH3COO]-

508.07327

223.1

[M+Na-2H]-

470.03409

185.3

[M]+

449.05887

194.1

[M]-

449.05997

194.1

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

(3r,4r)-1-methyl-2,5-dioxopyrrolidine-3,4-diyl bis(3,4,5-trihydroxybenzoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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