CID 3041614

O,s-dimethyl octadecanoylphosphoramidothioate

Structural Information

Molecular Formula

C₂₀H₄₂NO₃PS

SMILES

CCCCCCCCCCCCCCCCCC(=O)NP(=O)(OC)SC

InChI

InChI=1S/C20H42NO3PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-25(23,24-2)26-3/h4-19H2,1-3H3,(H,21,22,23)

InChIKey

HKXKOZCKLOHCMQ-UHFFFAOYSA-N

Compound name

N-[methoxy(methylsulfanyl)phosphoryl]octadecanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 407.2623 Da
Monoisotopic Mass: 7.6
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]+	408.269576	207.7
[M+Na]+	430.251518	207.9
[M-H]-	406.255024	204.2
[M+NH4]+	425.296123	217.6
[M+K]+	446.225458	203.9
[M+H-H2O]+	390.259560	197.3
[M+HCOO]-	452.260501	229.6
[M+CH3COO]-	466.276151	229.2
[M+Na-2H]-	428.236966	201.5
[M]+	407.26175142	218.4
[M]-	407.26284858	218.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.