CID 6850754

Ammonium alginate

Structural Information

Molecular Formula
C14H22O13
SMILES
COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O
InChI
InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)
InChIKey
GKFPPCXIBHQRQT-UHFFFAOYSA-N
Compound name
6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

17271
References

568
Patents

398.10605 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11333 180.5
[M+Na]+ 421.09527 183.2
[M-H]- 397.09877 180.2
[M+NH4]+ 416.13987 184.4
[M+K]+ 437.06921 186.9
[M+H-H2O]+ 381.10331 173.7
[M+HCOO]- 443.10425 185.6
[M+CH3COO]- 457.11990 214.6
[M+Na-2H]- 419.08072 176.6
[M]+ 398.10550 181.5
[M]- 398.10660 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe