CID 22833565

Sodium heparin

Structural Information

Molecular Formula
C26H41NO34S4
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3O)O[C@H]4[C@@H]([C@H](C(O[C@H]4C(=O)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)CS(=O)(=O)O)O)O)COS(=O)(=O)O)O)O
InChI
InChI=1S/C26H41NO34S4/c1-4(28)27-7-9(30)8(29)6(2-52-63(43,44)45)53-24(7)56-15-10(31)11(32)25(58-19(15)21(36)37)55-13-5(3-62(40,41)42)14(60-64(46,47)48)26(59-22(13)38)57-16-12(33)17(61-65(49,50)51)23(39)54-18(16)20(34)35/h5-19,22-26,29-33,38-39H,2-3H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,22-,23?,24+,25+,26-/m0/s1
InChIKey
ZFGMDIBRIDKWMY-PASTXAENSA-N
Compound name
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3S,4S,5R,6S)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-2-hydroxy-4-(sulfomethyl)-5-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

58019
References

38631
Patents

1039.0393 Da
Monoisotopic Mass

-10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.0466 264.3
[M+Na]+ 1062.0285 266.9
[M-H]- 1038.0320 268.4
[M+NH4]+ 1057.0731 267.2
[M+K]+ 1078.0025 262.1
[M+H-H2O]+ 1022.0366 265.4
[M+HCOO]- 1084.0375 268.3
[M+CH3COO]- 1098.0532 271.1
[M+Na-2H]- 1060.0140 292.1
[M]+ 1039.0388 270.7
[M]- 1039.0398 270.7
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