CID 70679142

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

Structural Information

Molecular Formula
C46H89NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCC(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/C46H89NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-40(50)45(54)47-38(36-55-46-44(53)43(52)42(51)41(35-48)56-46)39(49)33-30-27-24-22-19-20-23-26-29-32-37(2)3/h30,33,37-44,46,48-53H,4-29,31-32,34-36H2,1-3H3,(H,47,54)/b33-30+/t38-,39+,40?,41+,42+,43-,44+,46+/m0/s1
InChIKey
BJLXBJUYQPROGY-UCISBSMGSA-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]tricosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.65375 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.66103 294.3
[M+Na]+ 822.64297 294.6
[M-H]- 798.64647 286.2
[M+NH4]+ 817.68757 291.6
[M+K]+ 838.61691 299.2
[M+H-H2O]+ 782.65101 291.1
[M+HCOO]- 844.65195 287.0
[M+CH3COO]- 858.66760 295.4
[M+Na-2H]- 820.62842 271.0
[M]+ 799.65320 287.6
[M]- 799.65430 287.6
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.