141056-63-5 (C17H20N2O8S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1

InChIKey

CYYKQHWQVGZJRJ-UPZRFPAJSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino]oxy-3,4,5-trihydroxyoxane-2-carboxylic 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]+	413.101296	188.6
[M+Na]+	435.083238	191.7
[M-H]-	411.086744	192.2
[M+NH4]+	430.127843	197.4
[M+K]+	451.057178	191.7
[M+H-H2O]+	395.091280	182.5
[M+HCOO]-	457.092221	198.0
[M+CH3COO]-	471.107871	222.6
[M+Na-2H]-	433.068686	185.8
[M]+	412.09347142	190.5
[M]-	412.09456858	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.101296

188.6

[M+Na]+

435.083238

191.7

[M-H]-

411.086744

192.2

[M+NH4]+

430.127843

197.4

[M+K]+

451.057178

191.7

[M+H-H2O]+

395.091280

182.5

[M+HCOO]-

457.092221

198.0

[M+CH3COO]-

471.107871

222.6

[M+Na-2H]-

433.068686

185.8

[M]+

412.09347142

190.5

[M]-

412.09456858

190.5

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

141056-63-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe