CID 4182596

Ns00050478

Structural Information

Molecular Formula
C24H44O12
SMILES
CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O
InChI
InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-17(27)33-13-16-18(28)20(30)21(31)23(34-16)36-24(14-26)22(32)19(29)15(12-25)35-24/h15-16,18-23,25-26,28-32H,2-14H2,1H3
InChIKey
KGUHOFWIXKIURA-UHFFFAOYSA-N
Compound name
[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.28326 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.290536 220.4
[M+Na]+ 547.272478 219.2
[M-H]- 523.275984 217.0
[M+NH4]+ 542.317083 222.5
[M+K]+ 563.246418 219.5
[M+H-H2O]+ 507.280520 214.9
[M+HCOO]- 569.281461 223.3
[M+CH3COO]- 583.297111 234.3
[M+Na-2H]- 545.257926 214.1
[M]+ 524.28271142 224.7
[M]- 524.28380858 224.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.