PubChemLite - 82436-77-9 (C16H20N2O14S2)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)

InChIKey

VYLDEYYOISNGST-UHFFFAOYSA-N

Compound name

1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic 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]+	529.04288	206.0
[M+Na]+	551.02482	208.2
[M-H]-	527.02832	206.4
[M+NH4]+	546.06942	210.3
[M+K]+	566.99876	207.8
[M+H-H2O]+	511.03286	202.8
[M+HCOO]-	573.03380	208.9
[M+CH3COO]-	587.04945	230.8
[M+Na-2H]-	549.01027	204.8
[M]+	528.03505	215.0
[M]-	528.03615	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.04288

206.0

[M+Na]+

551.02482

208.2

[M-H]-

527.02832

206.4

[M+NH4]+

546.06942

210.3

[M+K]+

566.99876

207.8

[M+H-H2O]+

511.03286

202.8

[M+HCOO]-

573.03380

208.9

[M+CH3COO]-

587.04945

230.8

[M+Na-2H]-

549.01027

204.8

[M]+

528.03505

215.0

[M]-

528.03615

215.0

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

82436-77-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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