PubChemLite - Schembl30483502 (C22H40O11)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(CC(=O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O

InChI

InChI=1S/C22H40O11/c1-4-5-6-7-8-9-13(10-14(23)24)32-22-20(18(28)16(26)12(3)31-22)33-21-19(29)17(27)15(25)11(2)30-21/h11-13,15-22,25-29H,4-10H2,1-3H3,(H,23,24)/t11-,12-,13?,15-,16-,17+,18+,19+,20+,21-,22-/m0/s1

InChIKey

WIDBTDJGTJINRP-YEDFLJHBSA-N

Compound name

3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoic acid

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]+	481.26433	214.3
[M+Na]+	503.24627	213.8
[M-H]-	479.24977	212.5
[M+NH4]+	498.29087	215.3
[M+K]+	519.22021	215.2
[M+H-H2O]+	463.25431	206.8
[M+HCOO]-	525.25525	216.2
[M+CH3COO]-	539.27090	232.7
[M+Na-2H]-	501.23172	205.8
[M]+	480.25650	215.7
[M]-	480.25760	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.26433

214.3

[M+Na]+

503.24627

213.8

[M-H]-

479.24977

212.5

[M+NH4]+

498.29087

215.3

[M+K]+

519.22021

215.2

[M+H-H2O]+

463.25431

206.8

[M+HCOO]-

525.25525

216.2

[M+CH3COO]-

539.27090

232.7

[M+Na-2H]-

501.23172

205.8

[M]+

480.25650

215.7

[M]-

480.25760

215.7

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

Schembl30483502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe