137204-24-1 (C18H30O13)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@]1([C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)OC(=O)C)CO)O)O

InChI

InChI=1S/C18H30O13/c1-7(2)16(27)28-15-13(25)11(23)9(4-19)31-18(15,29-8(3)22)17(6-21)14(26)12(24)10(5-20)30-17/h7,9-15,19-21,23-26H,4-6H2,1-3H3/t9-,10-,11-,12-,13+,14+,15-,17+,18-/m1/s1

InChIKey

IXRYFTZFRRSHIE-OPQMOWMWSA-N

Compound name

[(2S,3R,4S,5S,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-methylpropanoate

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]+	455.175916	194.2
[M+Na]+	477.157858	196.4
[M-H]-	453.161364	192.4
[M+NH4]+	472.202463	201.1
[M+K]+	493.131798	199.8
[M+H-H2O]+	437.165900	192.0
[M+HCOO]-	499.166841	197.6
[M+CH3COO]-	513.182491	220.8
[M+Na-2H]-	475.143306	190.9
[M]+	454.16809142	197.0
[M]-	454.16918858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.175916

194.2

[M+Na]+

477.157858

196.4

[M-H]-

453.161364

192.4

[M+NH4]+

472.202463

201.1

[M+K]+

493.131798

199.8

[M+H-H2O]+

437.165900

192.0

[M+HCOO]-

499.166841

197.6

[M+CH3COO]-

513.182491

220.8

[M+Na-2H]-

475.143306

190.9

[M]+

454.16809142

197.0

[M]-

454.16918858

197.0

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

137204-24-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe