CID 70679130

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

Structural Information

Molecular Formula
C43H83NO9
SMILES
CCCCCCCCCCCCCCCCCCC(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/C43H83NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-24-21-19-16-17-20-23-26-29-34(2)3/h27,30,34-41,43,45-50H,4-26,28-29,31-33H2,1-3H3,(H,44,51)/b30-27+/t35-,36+,37?,38+,39+,40-,41+,43+/m0/s1
InChIKey
QXWWTOCEKWJLBA-HAAOACANSA-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]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.6068 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.61408 285.1
[M+Na]+ 780.59602 285.9
[M-H]- 756.59952 278.1
[M+NH4]+ 775.64062 282.3
[M+K]+ 796.56996 289.2
[M+H-H2O]+ 740.60406 282.1
[M+HCOO]- 802.60500 278.9
[M+CH3COO]- 816.62065 287.7
[M+Na-2H]- 778.58147 262.9
[M]+ 757.60625 278.1
[M]- 757.60735 278.1
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.