CID 53477715

Heparitin sulfate

Structural Information

Molecular Formula
C14H25NO21S3
SMILES
CO[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1C(=O)O)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C14H25NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1
InChIKey
AUQASCCBXZRMEG-RHKLHVFKSA-N
Compound name
(2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7050
References

0
Patents

639.0081 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.01538 210.0
[M+Na]+ 661.99732 213.5
[M-H]- 638.00082 207.7
[M+NH4]+ 657.04192 211.5
[M+K]+ 677.97126 207.0
[M+H-H2O]+ 622.00536 204.1
[M+HCOO]- 684.00630 213.9
[M+CH3COO]- 698.02195 251.2
[M+Na-2H]- 659.98277 231.1
[M]+ 639.00755 216.6
[M]- 639.00865 216.6
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

No patent data available for this compound.