CID 3049444

64697-82-1

Structural Information

Molecular Formula
C14H22O8
SMILES
CC1(OC[C@@H](O1)[C@@H]2[C@@H](C3C(O2)OC(O3)(C)C)OCC(=O)O)C
InChI
InChI=1S/C14H22O8/c1-13(2)18-5-7(20-13)9-10(17-6-8(15)16)11-12(19-9)22-14(3,4)21-11/h7,9-12H,5-6H2,1-4H3,(H,15,16)/t7-,9-,10+,11?,12?/m1/s1
InChIKey
PQJQDUMTNKVEQJ-KYDYTKORSA-N
Compound name
2-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.13147 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.138746 165.6
[M+Na]+ 341.120688 172.5
[M-H]- 317.124194 174.7
[M+NH4]+ 336.165293 182.5
[M+K]+ 357.094628 177.0
[M+H-H2O]+ 301.128730 166.9
[M+HCOO]- 363.129671 178.6
[M+CH3COO]- 377.145321 203.3
[M+Na-2H]- 339.106136 168.6
[M]+ 318.13092142 172.6
[M]- 318.13201858 172.6
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

No patent data available for this compound.