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

7023
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 267.3
[M+Na]+ 1222.9737 272.6
[M+NH4]+ 1218.0183 271.0
[M+K]+ 1238.9477 274.5
[M-H]- 1198.9772 266.2
[M+Na-2H]- 1220.9592 297.3
[M]+ 1199.9840 269.6
[M]- 1199.9850 269.6
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.