1314116-53-4 (C21H22ClNO8S)

Structural Information

Molecular Formula

SMILES

C1CN(CC2=C1SC=C2)[C@@H](C3=CC=CC=C3Cl)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H22ClNO8S/c22-12-4-2-1-3-11(12)14(23-7-5-13-10(9-23)6-8-32-13)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h1-4,6,8,14-18,21,24-26H,5,7,9H2,(H,27,28)/t14-,15-,16-,17+,18-,21-/m0/s1

InChIKey

TUBQAJBXTWIXFX-CLCCAKIRSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]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]+	484.082746	202.0
[M+Na]+	506.064688	205.1
[M-H]-	482.068194	206.3
[M+NH4]+	501.109293	207.8
[M+K]+	522.038628	202.6
[M+H-H2O]+	466.072730	196.9
[M+HCOO]-	528.073671	200.3
[M+CH3COO]-	542.089321	225.7
[M+Na-2H]-	504.050136	196.7
[M]+	483.07492142	203.5
[M]-	483.07601858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.082746

202.0

[M+Na]+

506.064688

205.1

[M-H]-

482.068194

206.3

[M+NH4]+

501.109293

207.8

[M+K]+

522.038628

202.6

[M+H-H2O]+

466.072730

196.9

[M+HCOO]-

528.073671

200.3

[M+CH3COO]-

542.089321

225.7

[M+Na-2H]-

504.050136

196.7

[M]+

483.07492142

203.5

[M]-

483.07601858

203.5

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

1314116-53-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe