PubChemLite - 81069-02-5 (C14H16N2O14S4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H16N2O14S4/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28)

InChIKey

VOTJUWBJENROFB-UHFFFAOYSA-N

Compound name

1-[3-[[3-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-3-oxopropyl]disulfanyl]propanoyloxy]-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]+	564.95568	219.2
[M+Na]+	586.93762	219.5
[M-H]-	562.94112	216.4
[M+NH4]+	581.98222	221.1
[M+K]+	602.91156	214.8
[M+H-H2O]+	546.94566	216.7
[M+HCOO]-	608.94660	212.2
[M+CH3COO]-	622.96225	233.3
[M+Na-2H]-	584.92307	221.2
[M]+	563.94785	224.1
[M]-	563.94895	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.95568

219.2

[M+Na]+

586.93762

219.5

[M-H]-

562.94112

216.4

[M+NH4]+

581.98222

221.1

[M+K]+

602.91156

214.8

[M+H-H2O]+

546.94566

216.7

[M+HCOO]-

608.94660

212.2

[M+CH3COO]-

622.96225

233.3

[M+Na-2H]-

584.92307

221.2

[M]+

563.94785

224.1

[M]-

563.94895

224.1

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

81069-02-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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