CID 6482064

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

Structural Information

Molecular Formula
C56H109NO23S4
SMILES
CCCCCCCCCCCCCCCCCCCCOCC(C)(COCCCCCCCCCCCCCCCCCCCC)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
InChI
InChI=1S/C56H109NO23S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-73-45-55(4,46-74-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)47-75-56(54(59)60)43-49(78-82(64,65)66)51(57-48(3)58)53(77-56)52(80-84(70,71)72)50(79-83(67,68)69)44-76-81(61,62)63/h49-53H,5-47H2,1-4H3,(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/t49-,50+,51+,52+,53+,56+/m0/s1
InChIKey
LMUBQDOZFBZGAB-GEYLYRPWSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[3-icosoxy-2-(icosoxymethyl)-2-methylpropoxy]-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

1291.6273 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1292.6346 279.0
[M+Na]+ 1314.6165 284.9
[M-H]- 1290.6200 281.7
[M+NH4]+ 1309.6611 281.7
[M+K]+ 1330.5905 269.0
[M+H-H2O]+ 1274.6246 268.9
[M+HCOO]- 1336.6255 282.7
[M+CH3COO]- 1350.6412 336.7
[M+Na-2H]- 1312.6020 306.6
[M]+ 1291.6268 293.0
[M]- 1291.6278 293.0
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.