Ns00117696 (C20H22O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22O8S/c1-9-7-8-29-17(9)12-5-3-11(4-6-12)10(2)19(26)28-20-15(23)13(21)14(22)16(27-20)18(24)25/h3-8,10,13-16,20-23H,1-2H3,(H,24,25)/t10?,13-,14-,15+,16-,20?/m0/s1

InChIKey

TZCRTEBIDCXWQB-UPPKGEOUSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[4-(3-methylthiophen-2-yl)phenyl]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]+	423.110826	194.7
[M+Na]+	445.092768	198.4
[M-H]-	421.096274	200.0
[M+NH4]+	440.137373	202.6
[M+K]+	461.066708	196.7
[M+H-H2O]+	405.100810	188.6
[M+HCOO]-	467.101751	201.8
[M+CH3COO]-	481.117401	217.4
[M+Na-2H]-	443.078216	188.0
[M]+	422.10300142	196.5
[M]-	422.10409858	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.110826

194.7

[M+Na]+

445.092768

198.4

[M-H]-

421.096274

200.0

[M+NH4]+

440.137373

202.6

[M+K]+

461.066708

196.7

[M+H-H2O]+

405.100810

188.6

[M+HCOO]-

467.101751

201.8

[M+CH3COO]-

481.117401

217.4

[M+Na-2H]-

443.078216

188.0

[M]+

422.10300142

196.5

[M]-

422.10409858

196.5

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

Ns00117696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe