Ns00117547 (C23H22O9S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C23H22O9S/c1-10(22(30)32-23-19(27)17(25)18(26)20(31-23)21(28)29)11-6-7-15-12(8-11)9-14(24)13-4-2-3-5-16(13)33-15/h2-8,10,17-20,23,25-27H,9H2,1H3,(H,28,29)/t10?,17-,18-,19+,20-,23?/m0/s1

InChIKey

NHCMHNHENGNTQQ-XZOWDJSYSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoyloxy]oxane-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]+	475.105726	202.4
[M+Na]+	497.087668	203.8
[M-H]-	473.091174	206.3
[M+NH4]+	492.132273	207.5
[M+K]+	513.061608	208.7
[M+H-H2O]+	457.095710	197.2
[M+HCOO]-	519.096651	204.7
[M+CH3COO]-	533.112301	229.3
[M+Na-2H]-	495.073116	199.8
[M]+	474.09790142	201.2
[M]-	474.09899858	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.105726

202.4

[M+Na]+

497.087668

203.8

[M-H]-

473.091174

206.3

[M+NH4]+

492.132273

207.5

[M+K]+

513.061608

208.7

[M+H-H2O]+

457.095710

197.2

[M+HCOO]-

519.096651

204.7

[M+CH3COO]-

533.112301

229.3

[M+Na-2H]-

495.073116

199.8

[M]+

474.09790142

201.2

[M]-

474.09899858

201.2

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

Ns00117547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe