CID 3378216

S-palmitoyl-n-acetylcysteamine

Structural Information

Molecular Formula
C20H39NO2S
SMILES
CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
InChI
InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
InChIKey
GDVZALUOXPTSHD-UHFFFAOYSA-N
Compound name
S-(2-acetamidoethyl) hexadecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

357.27014 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.27742 195.4
[M+Na]+ 380.25936 195.8
[M-H]- 356.26286 193.1
[M+NH4]+ 375.30396 208.4
[M+K]+ 396.23330 191.4
[M+H-H2O]+ 340.26740 187.4
[M+HCOO]- 402.26834 208.9
[M+CH3COO]- 416.28399 220.0
[M+Na-2H]- 378.24481 190.1
[M]+ 357.26959 203.1
[M]- 357.27069 203.1
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