PubChemLite - O-methyl-4-[(2',3',4'-tri-o-acetyl-alpha-l-rhamnosyloxy)benzyl]thiocarbamate (C21H27NO9S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CNC(=S)OC)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C21H27NO9S/c1-11-17(28-12(2)23)18(29-13(3)24)19(30-14(4)25)20(27-11)31-16-8-6-15(7-9-16)10-22-21(32)26-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,32)/t11-,17-,18+,19+,20-/m0/s1

InChIKey

IIJDSGYHWDZVCW-FXCHBBSNSA-N

Compound name

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(methoxycarbothioylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate

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]+	470.14794	206.7
[M+Na]+	492.12988	209.0
[M-H]-	468.13338	212.8
[M+NH4]+	487.17448	213.2
[M+K]+	508.10382	210.2
[M+H-H2O]+	452.13792	198.1
[M+HCOO]-	514.13886	217.8
[M+CH3COO]-	528.15451	235.9
[M+Na-2H]-	490.11533	201.6
[M]+	469.14011	215.3
[M]-	469.14121	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.14794

206.7

[M+Na]+

492.12988

209.0

[M-H]-

468.13338

212.8

[M+NH4]+

487.17448

213.2

[M+K]+

508.10382

210.2

[M+H-H2O]+

452.13792

198.1

[M+HCOO]-

514.13886

217.8

[M+CH3COO]-

528.15451

235.9

[M+Na-2H]-

490.11533

201.6

[M]+

469.14011

215.3

[M]-

469.14121

215.3

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

O-methyl-4-[(2',3',4'-tri-o-acetyl-alpha-l-rhamnosyloxy)benzyl]thiocarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe