CID 86290084

N-(2-hydroxyhexanoyl)sphinganine

Structural Information

Molecular Formula
C24H49NO4
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)C(CCCC)O)O
InChI
InChI=1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(27)21(20-26)25-24(29)23(28)18-6-4-2/h21-23,26-28H,3-20H2,1-2H3,(H,25,29)/t21-,22+,23?/m0/s1
InChIKey
IBQAJPHETRMPLD-ZVTBYLAHSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

415.36615 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.37343 216.6
[M+Na]+ 438.35537 213.3
[M-H]- 414.35887 212.7
[M+NH4]+ 433.39997 218.1
[M+K]+ 454.32931 209.5
[M+H-H2O]+ 398.36341 208.7
[M+HCOO]- 460.36435 218.5
[M+CH3COO]- 474.38000 227.9
[M+Na-2H]- 436.34082 208.0
[M]+ 415.36560 220.3
[M]- 415.36670 220.3
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.