CID 9925886

Spisulosine

Structural Information

Molecular Formula

C₁₈H₃₉NO

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](C)N)O

InChI

InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/t17-,18+/m0/s1

InChIKey

YRYJJIXWWQLGGV-ZWKOTPCHSA-N

Compound name

(2S,3R)-2-aminooctadecan-3-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 39
References: 247
Patents: 285.30316 Da
Monoisotopic Mass: 6.9
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]+	286.31044	182.9
[M+Na]+	308.29238	183.3
[M-H]-	284.29588	179.0
[M+NH4]+	303.33698	197.5
[M+K]+	324.26632	180.0
[M+H-H2O]+	268.30042	176.0
[M+HCOO]-	330.30136	199.8
[M+CH3COO]-	344.31701	208.5
[M+Na-2H]-	306.27783	179.5
[M]+	285.30261	185.0
[M]-	285.30371	185.0

Literature stripe

literature stripe

Patent stripe

patents stripe