PubChemLite - 161011-72-9 (C14H16N2O18S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H16N2O18S3/c17-9-5-7(36(25,26)27)11(19)15(9)33-13(21)31-1-3-35(23,24)4-2-32-14(22)34-16-10(18)6-8(12(16)20)37(28,29)30/h7-8H,1-6H2,(H,25,26,27)(H,28,29,30)

InChIKey

NOYCWFCBEPFQSX-UHFFFAOYSA-N

Compound name

1-[2-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxycarbonyloxyethylsulfonyl]ethoxycarbonyloxy]-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]+	596.96333	178.9
[M+Na]+	618.94527	185.0
[M-H]-	594.94877	177.7
[M+NH4]+	613.98987	246.8
[M+K]+	634.91921	177.4
[M+H-H2O]+	578.95331	167.4
[M+HCOO]-	640.95425	255.5
[M+CH3COO]-	654.96990	236.8
[M+Na-2H]-	616.93072	185.6
[M]+	595.95550	185.0
[M]-	595.95660	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.96333

178.9

[M+Na]+

618.94527

185.0

[M-H]-

594.94877

177.7

[M+NH4]+

613.98987

246.8

[M+K]+

634.91921

177.4

[M+H-H2O]+

578.95331

167.4

[M+HCOO]-

640.95425

255.5

[M+CH3COO]-

654.96990

236.8

[M+Na-2H]-

616.93072

185.6

[M]+

595.95550

185.0

[M]-

595.95660

185.0

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

161011-72-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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