CID 171120273

Glccer(d16:1(4e)(15me)/20:0(19me)(2oh)

Structural Information

Molecular Formula
C44H85NO9
SMILES
CC(C)CCCCCCCCCCCCCCCCC(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/C44H85NO9/c1-34(2)28-24-20-16-12-9-7-5-6-8-10-14-19-23-27-31-38(48)43(52)45-36(33-53-44-42(51)41(50)40(49)39(32-46)54-44)37(47)30-26-22-18-15-11-13-17-21-25-29-35(3)4/h26,30,34-42,44,46-51H,5-25,27-29,31-33H2,1-4H3,(H,45,52)/b30-26+/t36-,37+,38?,39+,40+,41-,42+,44+/m0/s1
InChIKey
UPAKGHWIVQADDQ-AUCVBPHTSA-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]-19-methylicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.62244 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.62972 286.7
[M+Na]+ 794.61166 287.9
[M-H]- 770.61516 280.8
[M+NH4]+ 789.65626 285.6
[M+K]+ 810.58560 292.2
[M+H-H2O]+ 754.61970 284.3
[M+HCOO]- 816.62064 277.9
[M+CH3COO]- 830.63629 291.1
[M+Na-2H]- 792.59711 264.9
[M]+ 771.62189 280.2
[M]- 771.62299 280.2
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.