CID 91819818

4-(4-deoxy-alpha-d-gluc-4-enosyluronic acid)-d-galacturonate(2-)

Structural Information

Molecular Formula
C12H16O12
SMILES
C1=C(O[C@H]([C@H]([C@H]1O)O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2C(=O)O)O)O)O)C(=O)O
InChI
InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/t2-,4-,5+,6-,7-,8+,11+,12-/m0/s1
InChIKey
LLVVMXFNKAHVEZ-XSQSUDTOSA-N
Compound name
(2R,3S,4S)-2-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

195
Patents

352.06418 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07146 170.6
[M+Na]+ 375.05340 174.1
[M-H]- 351.05690 169.4
[M+NH4]+ 370.09800 175.6
[M+K]+ 391.02734 176.3
[M+H-H2O]+ 335.06144 164.0
[M+HCOO]- 397.06238 176.2
[M+CH3COO]- 411.07803 202.4
[M+Na-2H]- 373.03885 167.9
[M]+ 352.06363 168.6
[M]- 352.06473 168.6
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.