CID 70678533

Heparosan-n-sulfate l-iduronate

Structural Information

Molecular Formula
C12H21NO14S
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)O
InChI
InChI=1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1
InChIKey
KNKWELGWBDSUOG-PNRHKHKDSA-N
Compound name
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

435.06827 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.07555 196.5
[M+Na]+ 458.05749 197.8
[M-H]- 434.06099 190.2
[M+NH4]+ 453.10209 196.5
[M+K]+ 474.03143 196.1
[M+H-H2O]+ 418.06553 187.7
[M+HCOO]- 480.06647 199.2
[M+CH3COO]- 494.08212 217.7
[M+Na-2H]- 456.04294 218.8
[M]+ 435.06772 198.9
[M]- 435.06882 198.9
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.