CID 70679138

N-(2-hydroxydocosanoyl)-1-o-beta-d-glucosyl-15-methylhexadecasphing-4-enine

Structural Information

Molecular Formula
C45H87NO9
SMILES
CCCCCCCCCCCCCCCCCCCCC(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/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-39(49)44(53)46-37(35-54-45-43(52)42(51)41(50)40(34-47)55-45)38(48)32-29-26-23-21-18-19-22-25-28-31-36(2)3/h29,32,36-43,45,47-52H,4-28,30-31,33-35H2,1-3H3,(H,46,53)/b32-29+/t37-,38+,39?,40+,41+,42-,43+,45+/m0/s1
InChIKey
QRAGKMONVFMYPV-KWQRXEQPSA-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]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.63806 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.64534 291.2
[M+Na]+ 808.62728 291.7
[M-H]- 784.63078 283.5
[M+NH4]+ 803.67188 288.5
[M+K]+ 824.60122 295.9
[M+H-H2O]+ 768.63532 288.1
[M+HCOO]- 830.63626 284.3
[M+CH3COO]- 844.65191 292.9
[M+Na-2H]- 806.61273 268.3
[M]+ 785.63751 284.5
[M]- 785.63861 284.5
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.