PubChemLite - 19200-29-4 (C19H29NO9S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=S)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C19H29NO9S2/c1-7-20(8-2)19(30)31-18-17(28-13(6)24)16(27-12(5)23)15(26-11(4)22)14(29-18)9-25-10(3)21/h14-18H,7-9H2,1-6H3/t14-,15-,16+,17-,18+/m1/s1

InChIKey

CAKBNRXDTOJZKI-SFFUCWETSA-N

Compound name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(diethylcarbamothioylsulfanyl)oxan-2-yl]methyl 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]+	480.13568	206.2
[M+Na]+	502.11762	206.4
[M-H]-	478.12112	209.0
[M+NH4]+	497.16222	212.9
[M+K]+	518.09156	207.4
[M+H-H2O]+	462.12566	198.8
[M+HCOO]-	524.12660	210.3
[M+CH3COO]-	538.14225	238.6
[M+Na-2H]-	500.10307	199.0
[M]+	479.12785	216.5
[M]-	479.12895	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.13568

206.2

[M+Na]+

502.11762

206.4

[M-H]-

478.12112

209.0

[M+NH4]+

497.16222

212.9

[M+K]+

518.09156

207.4

[M+H-H2O]+

462.12566

198.8

[M+HCOO]-

524.12660

210.3

[M+CH3COO]-

538.14225

238.6

[M+Na-2H]-

500.10307

199.0

[M]+

479.12785

216.5

[M]-

479.12895

216.5

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

19200-29-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe