CID 6482063

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

Structural Information

Molecular Formula
C29H55NO21S4
SMILES
CCCCCCCCCCCCCCCCCCO[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/C29H55NO21S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-46-29(28(32)33)20-23(49-53(37,38)39)25(30-22(2)31)27(48-29)26(51-55(43,44)45)24(50-54(40,41)42)21-47-52(34,35)36/h23-27H,3-21H2,1-2H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)/t23-,24+,25+,26+,27+,29+/m0/s1
InChIKey
YGIHXNDFCGWEIJ-VUKPHJNGSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-octadecoxy-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

881.21497 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.22225 214.3
[M+Na]+ 904.20419 220.2
[M-H]- 880.20769 216.2
[M+NH4]+ 899.24879 217.5
[M+K]+ 920.17813 207.9
[M+H-H2O]+ 864.21223 205.8
[M+HCOO]- 926.21317 219.8
[M+CH3COO]- 940.22882 281.6
[M+Na-2H]- 902.18964 239.5
[M]+ 881.21442 230.0
[M]- 881.21552 230.0
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.