Ns00117536 (C21H24O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)C2=CC=C(C=C2)C(C)(C)C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C21H24O8S/c1-10-8-9-30-17(10)11-4-6-12(7-5-11)21(2,3)20(27)29-19-15(24)13(22)14(23)16(28-19)18(25)26/h4-9,13-16,19,22-24H,1-3H3,(H,25,26)/t13-,14-,15+,16-,19?/m0/s1

InChIKey

MWJGLEGMDVXLIO-JKPQCYAASA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-methyl-2-[4-(3-methylthiophen-2-yl)phenyl]propanoyl]oxyoxane-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]+	437.126476	198.4
[M+Na]+	459.108418	202.1
[M-H]-	435.111924	203.6
[M+NH4]+	454.153023	205.8
[M+K]+	475.082358	200.4
[M+H-H2O]+	419.116460	192.7
[M+HCOO]-	481.117401	204.7
[M+CH3COO]-	495.133051	219.8
[M+Na-2H]-	457.093866	193.9
[M]+	436.11865142	200.5
[M]-	436.11974858	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.126476

198.4

[M+Na]+

459.108418

202.1

[M-H]-

435.111924

203.6

[M+NH4]+

454.153023

205.8

[M+K]+

475.082358

200.4

[M+H-H2O]+

419.116460

192.7

[M+HCOO]-

481.117401

204.7

[M+CH3COO]-

495.133051

219.8

[M+Na-2H]-

457.093866

193.9

[M]+

436.11865142

200.5

[M]-

436.11974858

200.5

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

Ns00117536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe