PubChemLite - (3r,4s)-bis(3,4,5-trihydroxy-benzoyloxy)-1-methyl-pyrrolidin-2-one (C19H17NO11)

Structural Information

Molecular Formula

SMILES

CN1C[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/C19H17NO11/c1-20-6-13(30-18(28)7-2-9(21)14(25)10(22)3-7)16(17(20)27)31-19(29)8-4-11(23)15(26)12(24)5-8/h2-5,13,16,21-26H,6H2,1H3/t13-,16+/m0/s1

InChIKey

IQIZJSQACSNGRS-XJKSGUPXSA-N

Compound name

[(3S,4R)-1-methyl-5-oxo-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]+	436.08745	190.7
[M+Na]+	458.06939	196.7
[M-H]-	434.07289	193.1
[M+NH4]+	453.11399	196.3
[M+K]+	474.04333	195.6
[M+H-H2O]+	418.07743	183.4
[M+HCOO]-	480.07837	202.2
[M+CH3COO]-	494.09402	219.4
[M+Na-2H]-	456.05484	185.0
[M]+	435.07962	192.6
[M]-	435.08072	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.08745

190.7

[M+Na]+

458.06939

196.7

[M-H]-

434.07289

193.1

[M+NH4]+

453.11399

196.3

[M+K]+

474.04333

195.6

[M+H-H2O]+

418.07743

183.4

[M+HCOO]-

480.07837

202.2

[M+CH3COO]-

494.09402

219.4

[M+Na-2H]-

456.05484

185.0

[M]+

435.07962

192.6

[M]-

435.08072

192.6

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

(3r,4s)-bis(3,4,5-trihydroxy-benzoyloxy)-1-methyl-pyrrolidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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