CID 6482074

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

Structural Information

Molecular Formula
C66H129NO23S4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCOC[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)OCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C66H129NO23S4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-83-55-59(84-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)56-85-66(65(69)70)54-60(88-92(74,75)76)62(67-58(3)68)64(87-66)63(90-94(80,81)82)61(89-93(77,78)79)57-86-91(71,72)73/h59-64H,4-57H2,1-3H3,(H,67,68)(H,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)/t59-,60+,61-,62-,63-,64-,66-/m1/s1
InChIKey
IIGNQMNSEIYIPB-GJZQEBHOSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-di(hexacosoxy)propoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1431.7838 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1432.7911 304.4
[M+Na]+ 1454.7730 309.7
[M-H]- 1430.7765 307.4
[M+NH4]+ 1449.8176 307.0
[M+K]+ 1470.7470 293.4
[M+H-H2O]+ 1414.7811 293.7
[M+HCOO]- 1476.7820 307.3
[M+CH3COO]- 1490.7977 353.8
[M+Na-2H]- 1452.7585 333.3
[M]+ 1431.7833 319.6
[M]- 1431.7843 319.6
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.