CID 171120274

Glccer(d16:1(4e)(15me)/21:0(20me)(2oh)

Structural Information

Molecular Formula
C45H87NO9
SMILES
CC(C)CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
InChI
InChI=1S/C45H87NO9/c1-35(2)29-25-21-17-13-10-8-6-5-7-9-11-15-20-24-28-32-39(49)44(53)46-37(34-54-45-43(52)42(51)41(50)40(33-47)55-45)38(48)31-27-23-19-16-12-14-18-22-26-30-36(3)4/h27,31,35-43,45,47-52H,5-26,28-30,32-34H2,1-4H3,(H,46,53)/b31-27+/t37-,38+,39?,40+,41+,42-,43+,45+/m0/s1
InChIKey
ATGXJFGLMUUJEK-DCZYIDNZSA-N
Compound name
2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]-20-methylhenicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.63806 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.64534 289.8
[M+Na]+ 808.62728 290.8
[M-H]- 784.63078 283.5
[M+NH4]+ 803.67188 288.7
[M+K]+ 824.60122 295.5
[M+H-H2O]+ 768.63532 287.3
[M+HCOO]- 830.63626 280.6
[M+CH3COO]- 844.65191 293.7
[M+Na-2H]- 806.61273 267.6
[M]+ 785.63751 283.4
[M]- 785.63861 283.4
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.