CID 6482057

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

Structural Information

Molecular Formula
C58H113NO23S4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC[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)OCCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C58H113NO23S4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-75-47-51(76-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)48-77-58(57(61)62)46-52(80-84(66,67)68)54(59-50(3)60)56(79-58)55(82-86(72,73)74)53(81-85(69,70)71)49-78-83(63,64)65/h51-56H,4-49H2,1-3H3,(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/t51-,52+,53-,54-,55-,56-,58-/m1/s1
InChIKey
NIXKSDZKULVWLR-WKDHIGBASA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-di(docosoxy)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

1319.6586 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1320.6659 285.7
[M+Na]+ 1342.6478 291.0
[M-H]- 1318.6513 288.6
[M+NH4]+ 1337.6924 288.4
[M+K]+ 1358.6218 275.5
[M+H-H2O]+ 1302.6559 275.4
[M+HCOO]- 1364.6568 289.2
[M+CH3COO]- 1378.6725 340.8
[M+Na-2H]- 1340.6333 314.1
[M]+ 1319.6581 301.1
[M]- 1319.6591 301.1
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.