PubChemLite - 1704097-05-1 (C25H32N2O12S2)

Structural Information

Molecular Formula

SMILES

CC1(OCC(CO1)(CS(=O)CCC(=O)ON2C(=O)CCC2=O)CS(=O)CCC(=O)ON3C(=O)CCC3=O)CCC#C

InChI

InChI=1S/C25H32N2O12S2/c1-3-4-11-24(2)36-14-25(15-37-24,16-40(34)12-9-22(32)38-26-18(28)5-6-19(26)29)17-41(35)13-10-23(33)39-27-20(30)7-8-21(27)31/h1H,4-17H2,2H3

InChIKey

CWQIIUMERHZYNI-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 3-[[2-but-3-ynyl-5-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylmethyl]-2-methyl-1,3-dioxan-5-yl]methylsulfinyl]propanoate

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]+	617.14693	227.8
[M+Na]+	639.12887	231.4
[M-H]-	615.13237	231.5
[M+NH4]+	634.17347	230.9
[M+K]+	655.10281	230.8
[M+H-H2O]+	599.13691	219.3
[M+HCOO]-	661.13785	224.1
[M+CH3COO]-	675.15350	252.5
[M+Na-2H]-	637.11432	222.7
[M]+	616.13910	231.2
[M]-	616.14020	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.14693

227.8

[M+Na]+

639.12887

231.4

[M-H]-

615.13237

231.5

[M+NH4]+

634.17347

230.9

[M+K]+

655.10281

230.8

[M+H-H2O]+

599.13691

219.3

[M+HCOO]-

661.13785

224.1

[M+CH3COO]-

675.15350

252.5

[M+Na-2H]-

637.11432

222.7

[M]+

616.13910

231.2

[M]-

616.14020

231.2

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

1704097-05-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe