CID 76972798

Propanoic acid, 2-hydroxy-, 1,1',1''-(1,2,3-propanetriyl) ester, (2s,2's,2''s)-

Structural Information

Molecular Formula
C12H20O9
SMILES
C[C@@H](C(=O)OCC(COC(=O)[C@H](C)O)OC(=O)[C@H](C)O)O
InChI
InChI=1S/C12H20O9/c1-6(13)10(16)19-4-9(21-12(18)8(3)15)5-20-11(17)7(2)14/h6-9,13-15H,4-5H2,1-3H3/t6-,7-,8-/m0/s1
InChIKey
QFZKSWMAYXNSEJ-FXQIFTODSA-N
Compound name
2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

842
Patents

308.11072 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.117996 166.3
[M+Na]+ 331.099938 168.6
[M-H]- 307.103444 161.6
[M+NH4]+ 326.144543 184.4
[M+K]+ 347.073878 171.2
[M+H-H2O]+ 291.107980 160.6
[M+HCOO]- 353.108921 176.5
[M+CH3COO]- 367.124571 198.5
[M+Na-2H]- 329.085386 160.9
[M]+ 308.11017142 170.4
[M]- 308.11126858 170.4
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