CID 3369091

3-(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxane-2-carboxylic acid

Structural Information

Molecular Formula
C14H22O12
SMILES
CC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)OC)O)O)O)O
InChI
InChI=1S/C14H22O12/c1-3-4(15)5(16)9(11(24-3)13(21)22)25-14-7(18)6(17)8(23-2)10(26-14)12(19)20/h3-11,14-18H,1-2H3,(H,19,20)(H,21,22)
InChIKey
XJKJWTWGDGIQRH-UHFFFAOYSA-N
Compound name
3-(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-4,5-dihydroxy-6-methyloxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1111 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.11838 179.5
[M+Na]+ 405.10032 182.6
[M-H]- 381.10382 179.4
[M+NH4]+ 400.14492 184.3
[M+K]+ 421.07426 185.5
[M+H-H2O]+ 365.10836 173.1
[M+HCOO]- 427.10930 184.5
[M+CH3COO]- 441.12495 211.9
[M+Na-2H]- 403.08577 175.2
[M]+ 382.11055 179.1
[M]- 382.11165 179.1
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.