Schembl337163 (C22H40O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(26)32-20-17(28)14(11-24)33-22(20,12-25)34-21-19(30)18(29)16(27)13(10-23)31-21/h13-14,16-21,23-25,27-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1

InChIKey

OXTQCKINYRBPJS-LUQRLMJOSA-N

Compound name

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] decanoate

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]+	497.259256	212.3
[M+Na]+	519.241198	212.0
[M-H]-	495.244704	209.3
[M+NH4]+	514.285803	215.6
[M+K]+	535.215138	212.6
[M+H-H2O]+	479.249240	207.1
[M+HCOO]-	541.250181	215.9
[M+CH3COO]-	555.265831	228.6
[M+Na-2H]-	517.226646	206.8
[M]+	496.25143142	216.0
[M]-	496.25252858	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.259256

212.3

[M+Na]+

519.241198

212.0

[M-H]-

495.244704

209.3

[M+NH4]+

514.285803

215.6

[M+K]+

535.215138

212.6

[M+H-H2O]+

479.249240

207.1

[M+HCOO]-

541.250181

215.9

[M+CH3COO]-

555.265831

228.6

[M+Na-2H]-

517.226646

206.8

[M]+

496.25143142

216.0

[M]-

496.25252858

216.0

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

Schembl337163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe