CID 486652

2-[[3-oxo-3-[[2-oxo-2-(tetradecylamino)-1-[[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]ethyl]amino]propanoyl]amino]ethanesulfonic acid

Structural Information

Molecular Formula
C28H53N3O12S
SMILES
CCCCCCCCCCCCCCNC(=O)C(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C28H53N3O12S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30-27(38)20(31-23(34)17-22(33)29-15-16-44(39,40)41)19-42-28-26(37)25(36)24(35)21(18-32)43-28/h20-21,24-26,28,32,35-37H,2-19H2,1H3,(H,29,33)(H,30,38)(H,31,34)(H,39,40,41)/t20?,21-,24+,25+,26-,28-/m1/s1
InChIKey
PGTRSMNVCSXXHJ-KZLLQMMLSA-N
Compound name
2-[[3-oxo-3-[[1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]propanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.335 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.34228 248.9
[M+Na]+ 678.32422 252.2
[M-H]- 654.32772 253.0
[M+NH4]+ 673.36882 248.6
[M+K]+ 694.29816 248.4
[M+H-H2O]+ 638.33226 244.4
[M+HCOO]- 700.33320 250.1
[M+CH3COO]- 714.34885 267.9
[M+Na-2H]- 676.30967 268.5
[M]+ 655.33445 241.5
[M]- 655.33555 241.5
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.