CID 172880048

Chebi:233604

Structural Information

Molecular Formula
C22H41NO4S
SMILES
CCCCCCCCCCCCCCCC(=O)SCC(C(=O)OC)NC(=O)C
InChI
InChI=1S/C22H41NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)28-18-20(22(26)27-3)23-19(2)24/h20H,4-18H2,1-3H3,(H,23,24)
InChIKey
NDSGODUKXIZALC-UHFFFAOYSA-N
Compound name
methyl 2-acetamido-3-hexadecanoylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.27563 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.28291 210.1
[M+Na]+ 438.26485 209.1
[M-H]- 414.26835 207.4
[M+NH4]+ 433.30945 227.7
[M+K]+ 454.23879 205.7
[M+H-H2O]+ 398.27289 201.7
[M+HCOO]- 460.27383 227.7
[M+CH3COO]- 474.28948 229.7
[M+Na-2H]- 436.25030 202.0
[M]+ 415.27508 219.3
[M]- 415.27618 219.3
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.