CID 137699202

Heparitin, sulfate

Structural Information

Molecular Formula
C26H44N2O39S6
SMILES
CO[C@@H]1[C@@H]([C@@H]([C@@H](OC1C(=O)O)O[C@@H]2[C@@H]([C@@H]([C@@H](OC2COS(=O)(=O)O)O[C@@H]3[C@@H]([C@@H]([C@@H](OC3C(=O)O)O[C@@H]4[C@@H]([C@@H]([C@@H](OC4COS(=O)(=O)O)OC)NS(=O)(=O)O)OS(=O)(=O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C26H44N2O39S6/c1-55-16-12(32)18(67-73(52,53)54)26(65-19(16)21(33)34)61-13-5(3-57-70(43,44)45)60-24(7(9(13)29)27-68(37,38)39)63-17-10(30)11(31)25(64-20(17)22(35)36)62-14-6(4-58-71(46,47)48)59-23(56-2)8(28-69(40,41)42)15(14)66-72(49,50)51/h5-20,23-32H,3-4H2,1-2H3,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t5?,6?,7-,8-,9+,10+,11-,12-,13-,14-,15+,16+,17+,18-,19?,20?,23+,24-,25+,26+/m0/s1
InChIKey
HOUUJEJIRQVYJN-UFWJCPMYSA-N
Compound name
(3R,4R,5S,6R)-3-[(2S,3S,4R,5R)-5-[(2R,3S,4S,5R)-6-carboxy-4-hydroxy-5-methoxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,5S,6R)-6-methoxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7036
References

0
Patents

1199.9845 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1200.9918 265.5
[M+Na]+ 1222.9737 270.5
[M-H]- 1198.9772 271.7
[M+NH4]+ 1218.0183 269.5
[M+K]+ 1238.9477 264.4
[M+H-H2O]+ 1182.9818 268.2
[M+HCOO]- 1244.9827 270.5
[M+CH3COO]- 1258.9984 272.9
[M+Na-2H]- 1220.9592 292.5
[M]+ 1199.9840 273.5
[M]- 1199.9850 273.5
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.