CID 157009990

Aldobiouronic acid

Structural Information

Molecular Formula
C12H20O12
SMILES
C(C1C(C(C(C(O1)O)O)O)O)OC2C(C(C(C(O2)OC=O)O)O)O
InChI
InChI=1S/C12H20O12/c13-2-22-12-9(19)6(16)8(18)11(24-12)21-1-3-4(14)5(15)7(17)10(20)23-3/h2-12,14-20H,1H2
InChIKey
ZXJXQFVZRHATEK-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

356.0955 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10278 173.5
[M+Na]+ 379.08472 177.1
[M-H]- 355.08822 172.1
[M+NH4]+ 374.12932 178.8
[M+K]+ 395.05866 178.8
[M+H-H2O]+ 339.09276 166.8
[M+HCOO]- 401.09370 179.3
[M+CH3COO]- 415.10935 202.7
[M+Na-2H]- 377.07017 171.7
[M]+ 356.09495 172.5
[M]- 356.09605 172.5
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

patents stripe