Unii-05q7cd0e49 (C24H44O12)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO

InChI

InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(28)36-24(22(33)20(31)18(29)15(12-25)35-24)23(14-27)21(32)19(30)16(13-26)34-23/h15-16,18-22,25-27,29-33H,2-14H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23+,24+/m1/s1

InChIKey

GCSPRLPXTPMSTL-IBDNADADSA-N

Compound name

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

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]+	525.290536	218.9
[M+Na]+	547.272478	218.4
[M-H]-	523.275984	214.5
[M+NH4]+	542.317083	222.5
[M+K]+	563.246418	218.5
[M+H-H2O]+	507.280520	215.2
[M+HCOO]-	569.281461	220.3
[M+CH3COO]-	583.297111	232.3
[M+Na-2H]-	545.257926	214.3
[M]+	524.28271142	222.3
[M]-	524.28380858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.290536

218.9

[M+Na]+

547.272478

218.4

[M-H]-

523.275984

214.5

[M+NH4]+

542.317083

222.5

[M+K]+

563.246418

218.5

[M+H-H2O]+

507.280520

215.2

[M+HCOO]-

569.281461

220.3

[M+CH3COO]-

583.297111

232.3

[M+Na-2H]-

545.257926

214.3

[M]+

524.28271142

222.3

[M]-

524.28380858

222.3

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

Unii-05q7cd0e49

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe