CID 468914

Ca52(n15)

Structural Information

Molecular Formula
C39H75NO13
SMILES
CCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCC(=O)O)CC(C(C(C(CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
InChI
InChI=1S/C39H75NO13/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-32(45)40(25-22-19-16-13-12-15-18-21-24-33(46)47)26-29(43)34(48)38(30(44)27-41)53-39-37(51)36(50)35(49)31(28-42)52-39/h29-31,34-39,41-44,48-51H,2-28H2,1H3,(H,46,47)/t29?,30?,31-,34?,35+,36+,37-,38?,39+/m1/s1
InChIKey
RTADHDHZCNJYML-DNJHSFBYSA-N
Compound name
11-[hexadecanoyl-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

765.52386 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.53114 280.5
[M+Na]+ 788.51308 278.4
[M-H]- 764.51658 278.4
[M+NH4]+ 783.55768 278.9
[M+K]+ 804.48702 281.3
[M+H-H2O]+ 748.52112 276.8
[M+HCOO]- 810.52206 267.1
[M+CH3COO]- 824.53771 284.3
[M+Na-2H]- 786.49853 258.1
[M]+ 765.52331 273.7
[M]- 765.52441 273.7
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.