CID 3049444

3-o-carboxymethyl-1,2,5,6-di-o-isopropylidene-alpha-d-glucofuranose

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]+ 319.13875 165.6
[M+Na]+ 341.12069 172.5
[M-H]- 317.12419 174.7
[M+NH4]+ 336.16529 182.5
[M+K]+ 357.09463 177.0
[M+H-H2O]+ 301.12873 166.9
[M+HCOO]- 363.12967 178.6
[M+CH3COO]- 377.14532 203.3
[M+Na-2H]- 339.10614 168.6
[M]+ 318.13092 172.6
[M]- 318.13202 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.