PubChemLite - Chebi:172709 (C22H29NO9S)

Structural Information

Molecular Formula

SMILES

CCOC(=S)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C22H29NO9S/c1-6-27-22(33)23-11-16-7-9-17(10-8-16)32-21-20(31-15(5)26)19(30-14(4)25)18(12(2)28-21)29-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,33)/t12-,18-,19+,20+,21-/m0/s1

InChIKey

WYFYRQBBNVSDHV-CDEOHPBMSA-N

Compound name

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(ethoxycarbothioylamino)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]+	484.16358	211.0
[M+Na]+	506.14552	212.9
[M-H]-	482.14902	217.0
[M+NH4]+	501.19012	216.9
[M+K]+	522.11946	213.9
[M+H-H2O]+	466.15356	202.3
[M+HCOO]-	528.15450	221.8
[M+CH3COO]-	542.17015	238.7
[M+Na-2H]-	504.13097	205.5
[M]+	483.15575	220.0
[M]-	483.15685	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.16358

211.0

[M+Na]+

506.14552

212.9

[M-H]-

482.14902

217.0

[M+NH4]+

501.19012

216.9

[M+K]+

522.11946

213.9

[M+H-H2O]+

466.15356

202.3

[M+HCOO]-

528.15450

221.8

[M+CH3COO]-

542.17015

238.7

[M+Na-2H]-

504.13097

205.5

[M]+

483.15575

220.0

[M]-

483.15685

220.0

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

Chebi:172709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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