CID 6482071

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

Structural Information

Molecular Formula
C33H63NO23S4
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)OC
InChI
InChI=1S/C33H63NO23S4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-51-22-26(50-3)23-52-33(32(36)37)21-27(55-59(41,42)43)29(34-25(2)35)31(54-33)30(57-61(47,48)49)28(56-60(44,45)46)24-53-58(38,39)40/h26-31H,4-24H2,1-3H3,(H,34,35)(H,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/t26-,27+,28-,29-,30-,31-,33-/m1/s1
InChIKey
IXTBBYWXVFETCP-AEUSUKOQSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2-methoxy-3-octadecoxypropoxy]-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

969.2674 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.27468 224.0
[M+Na]+ 992.25662 229.1
[M-H]- 968.26012 226.7
[M+NH4]+ 987.30122 227.1
[M+K]+ 1008.2306 216.4
[M+H-H2O]+ 952.26466 215.4
[M+HCOO]- 1014.2656 229.2
[M+CH3COO]- 1028.2813 294.0
[M+Na-2H]- 990.24207 250.5
[M]+ 969.26685 239.5
[M]- 969.26795 239.5
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.