CID 102003015

N-(2'hydroxynonacosanoyl)-o-erythro-1,3,4-trihydroxy-2-amino-octadecane

Structural Information

Molecular Formula
C47H95NO5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C47H95NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(51)47(53)48-43(42-49)46(52)44(50)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h43-46,49-52H,3-42H2,1-2H3,(H,48,53)/t43-,44+,45?,46-/m0/s1
InChIKey
XWMUTMUQIQRXHZ-MSIKBXLWSA-N
Compound name
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]nonacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.721 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.72828 296.7
[M+Na]+ 776.71022 297.6
[M-H]- 752.71372 281.5
[M+NH4]+ 771.75482 293.4
[M+K]+ 792.68416 304.5
[M+H-H2O]+ 736.71826 292.1
[M+HCOO]- 798.71920 281.3
[M+CH3COO]- 812.73485 291.4
[M+Na-2H]- 774.69567 273.7
[M]+ 753.72045 290.5
[M]- 753.72155 290.5
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.