PubChemLite - 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]+	525.29054	218.9
[M+Na]+	547.27248	218.4
[M-H]-	523.27598	214.5
[M+NH4]+	542.31708	222.5
[M+K]+	563.24642	218.5
[M+H-H2O]+	507.28052	215.2
[M+HCOO]-	569.28146	220.3
[M+CH3COO]-	583.29711	232.3
[M+Na-2H]-	545.25793	214.3
[M]+	524.28271	222.3
[M]-	524.28381	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.29054

218.9

[M+Na]+

547.27248

218.4

[M-H]-

523.27598

214.5

[M+NH4]+

542.31708

222.5

[M+K]+

563.24642

218.5

[M+H-H2O]+

507.28052

215.2

[M+HCOO]-

569.28146

220.3

[M+CH3COO]-

583.29711

232.3

[M+Na-2H]-

545.25793

214.3

[M]+

524.28271

222.3

[M]-

524.28381

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