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

literature stripe

Patent stripe

patents stripe