CID 6482062

(2r,4s,5s,6r)-5-acetamido-2-octadec-9-enoxy-4-sulfooxy-6-[(1s,2r)-1,2,3-trisulfooxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C29H53NO21S4
SMILES
CCCCCCCCC=CCCCCCCCCO[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/C29H53NO21S4/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/h10-11,23-27H,3-9,12-21H2,1-2H3,(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
CHUASGIRPBKYCA-VUKPHJNGSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-octadec-9-enoxy-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

879.1993 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.20658 212.4
[M+Na]+ 902.18852 218.2
[M-H]- 878.19202 214.4
[M+NH4]+ 897.23312 215.6
[M+K]+ 918.16246 205.9
[M+H-H2O]+ 862.19656 203.9
[M+HCOO]- 924.19750 217.9
[M+CH3COO]- 938.21315 280.7
[M+Na-2H]- 900.17397 237.5
[M]+ 879.19875 228.1
[M]- 879.19985 228.1
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.