CID 4532283

Alpha-d,alpha-d-digalacturonate

Structural Information

Molecular Formula
C12H18O13
SMILES
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C(=O)O)O)O
InChI
InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)
InChIKey
IGSYEZFZPOZFNC-UHFFFAOYSA-N
Compound name
6-(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17476
References

871
Patents

370.07474 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08202 174.4
[M+Na]+ 393.06396 177.0
[M-H]- 369.06746 171.7
[M+NH4]+ 388.10856 178.0
[M+K]+ 409.03790 179.6
[M+H-H2O]+ 353.07200 168.0
[M+HCOO]- 415.07294 177.1
[M+CH3COO]- 429.08859 206.0
[M+Na-2H]- 391.04941 170.2
[M]+ 370.07419 171.3
[M]- 370.07529 171.3
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.