CID 21159617

Schembl33579

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14989
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

No literature data available for this compound.

Patent stripe

patents stripe