CID 6482055

(2r,4s,5s,6r)-5-acetamido-2-[(2r)-3-octadecoxy-2-sulfooxy-propoxy]-4-sulfooxy-6-[(1s,2r)-1,2,3-trisulfooxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C32H61NO26S5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)C(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C32H61NO26S5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-52-21-25(56-61(40,41)42)22-53-32(31(35)36)20-26(57-62(43,44)45)28(33-24(2)34)30(55-32)29(59-64(49,50)51)27(58-63(46,47)48)23-54-60(37,38)39/h25-30H,3-23H2,1-2H3,(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)/t25-,26+,27-,28-,29-,30-,32-/m1/s1
InChIKey
MQLODQNHWVTYNI-JTVVQNJMSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[(2R)-3-octadecoxy-2-sulfooxypropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1035.2085 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.2158 215.3
[M+Na]+ 1058.1977 221.1
[M-H]- 1034.2012 219.1
[M+NH4]+ 1053.2423 218.9
[M+K]+ 1074.1717 208.8
[M+H-H2O]+ 1018.2058 208.7
[M+HCOO]- 1080.2067 221.2
[M+CH3COO]- 1094.2224 294.6
[M+Na-2H]- 1056.1832 241.9
[M]+ 1035.2080 231.1
[M]- 1035.2090 231.1
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.