CID 70679095

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

Structural Information

Molecular Formula
C49H95NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(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/C49H95NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-34-37-43(53)48(57)50-41(39-58-49-47(56)46(55)45(54)44(38-51)59-49)42(52)36-33-30-27-25-22-23-26-29-32-35-40(2)3/h33,36,40-47,49,51-56H,4-32,34-35,37-39H2,1-3H3,(H,50,57)/b36-33+/t41-,42+,43?,44+,45+,46-,47+,49+/m0/s1
InChIKey
FIWWQKHPXWCNEV-YBWUOHGMSA-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]hexacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

841.7007 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.70798 303.3
[M+Na]+ 864.68992 303.2
[M-H]- 840.69342 294.1
[M+NH4]+ 859.73452 300.6
[M+K]+ 880.66386 309.0
[M+H-H2O]+ 824.69796 299.8
[M+HCOO]- 886.69890 294.9
[M+CH3COO]- 900.71455 303.0
[M+Na-2H]- 862.67537 278.9
[M]+ 841.70015 297.0
[M]- 841.70125 297.0
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.