CID 129628058

Hydroxylauroyl phytosphingosine

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC[C@H]([C@H]([C@H](C(C(=O)CCCCCCCCCCCO)O)N)O)O

InChI

InChI=1S/C30H61NO5/c1-2-3-4-5-6-7-8-9-11-14-17-20-23-26(33)29(35)28(31)30(36)27(34)24-21-18-15-12-10-13-16-19-22-25-32/h26,28-30,32-33,35-36H,2-25,31H2,1H3/t26-,28-,29-,30?/m1/s1

InChIKey

FACXTWQKDZMCNS-QEKVXTKSSA-N

Compound name

(14R,15S,16R)-14-amino-1,13,15,16-tetrahydroxytriacontan-12-one

Related CIDs

2D Structure

2
Annotation Hits: 0
References: 15
Patents: 515.45496 Da
Monoisotopic Mass: 8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	516.46224	237.1
[M+Na]+	538.44418	240.5
[M-H]-	514.44768	227.6
[M+NH4]+	533.48878	232.9
[M+K]+	554.41812	240.3
[M+H-H2O]+	498.45222	233.7
[M+HCOO]-	560.45316	227.4
[M+CH3COO]-	574.46881	245.7
[M+Na-2H]-	536.42963	220.9
[M]+	515.45441	229.7
[M]-	515.45551	229.7

Literature stripe

Patent stripe