CID 163110702

(2r)-2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxy-16-methylheptadecan-2-yl]henicosanamide

Structural Information

Molecular Formula
C39H79NO5
SMILES
CCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C39H79NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-37(43)39(45)40-35(33-41)38(44)36(42)31-28-25-22-20-17-18-21-24-27-30-34(2)3/h34-38,41-44H,4-33H2,1-3H3,(H,40,45)/t35-,36+,37+,38-/m0/s1
InChIKey
LCULCBPZRZFJJE-LQDUMDOSSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-16-methylheptadecan-2-yl]henicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.5958 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.60308 270.4
[M+Na]+ 664.58502 273.1
[M-H]- 640.58852 259.6
[M+NH4]+ 659.62962 268.7
[M+K]+ 680.55896 277.2
[M+H-H2O]+ 624.59306 267.1
[M+HCOO]- 686.59400 255.6
[M+CH3COO]- 700.60965 271.0
[M+Na-2H]- 662.57047 251.2
[M]+ 641.59525 264.0
[M]- 641.59635 264.0
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.