CID 25244226

Heparinsodiumsalt

Structural Information

Molecular Formula
C12H21NO20S3
SMILES
C([C@@H]1C([C@@H](C(C(O1)O)NS(=O)(=O)O)O)O[C@H]2C([C@H](C(C(O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3?,4-,5?,6+,7?,8?,9?,11?,12-/m1/s1
InChIKey
OHJKXVLJWUPWQG-IUYNYSEKSA-N
Compound name
(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2498
Patents

594.98193 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.98921 203.9
[M+Na]+ 617.97115 207.6
[M+NH4]+ 613.01575 205.3
[M+K]+ 633.94509 209.7
[M-H]- 593.97465 197.8
[M+Na-2H]- 615.95660 228.7
[M]+ 594.98138 203.0
[M]- 594.98248 203.0
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.