CID 112972

Butanedioic acid, 2,3-dihydroxy-, bis(1-methylethyl) ester, (2s,3s)-

Structural Information

Molecular Formula
C10H18O6
SMILES
CC(C)OC(=O)[C@H]([C@@H](C(=O)OC(C)C)O)O
InChI
InChI=1S/C10H18O6/c1-5(2)15-9(13)7(11)8(12)10(14)16-6(3)4/h5-8,11-12H,1-4H3/t7-,8-/m0/s1
InChIKey
XEBCWEDRGPSHQH-YUMQZZPRSA-N
Compound name
dipropan-2-yl (2S,3S)-2,3-dihydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1101
Patents

234.11034 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.117616 152.4
[M+Na]+ 257.099558 156.3
[M-H]- 233.103064 149.6
[M+NH4]+ 252.144163 168.4
[M+K]+ 273.073498 158.2
[M+H-H2O]+ 217.107600 147.4
[M+HCOO]- 279.108541 167.8
[M+CH3COO]- 293.124191 188.7
[M+Na-2H]- 255.085006 149.1
[M]+ 234.10979142 154.7
[M]- 234.11088858 154.7
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

patents stripe