CID 6482054

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

Structural Information

Molecular Formula
C50H97NO23S4
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)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C50H97NO23S4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-67-39-43(68-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-69-50(49(53)54)38-44(72-76(58,59)60)46(51-42(3)52)48(71-50)47(74-78(64,65)66)45(73-77(61,62)63)41-70-75(55,56)57/h43-48H,4-41H2,1-3H3,(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/t43-,44+,45-,46-,47-,48-,50-/m1/s1
InChIKey
KCYSLENPWMWUKR-YKPMGDQTSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-dioctadecoxypropoxy]-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

1207.5334 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1208.5407 266.5
[M+Na]+ 1230.5226 271.7
[M-H]- 1206.5261 269.3
[M+NH4]+ 1225.5672 269.3
[M+K]+ 1246.4966 257.0
[M+H-H2O]+ 1190.5307 256.7
[M+HCOO]- 1252.5316 270.4
[M+CH3COO]- 1266.5473 326.9
[M+Na-2H]- 1228.5081 294.3
[M]+ 1207.5329 281.9
[M]- 1207.5339 281.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.