CID 46937142

S-palmitoyl cysteine

Structural Information

Molecular Formula

C₁₉H₃₇NO₃S

SMILES

CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N

InChI

InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1

InChIKey

FRAMWPHPFIXRCP-KRWDZBQOSA-N

Compound name

(2R)-2-amino-3-hexadecanoylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 173
Patents: 359.24942 Da
Monoisotopic Mass: 4.4
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]+	360.25670	194.7
[M+Na]+	382.23864	194.5
[M-H]-	358.24214	190.5
[M+NH4]+	377.28324	206.3
[M+K]+	398.21258	190.2
[M+H-H2O]+	342.24668	187.0
[M+HCOO]-	404.24762	205.6
[M+CH3COO]-	418.26327	217.3
[M+Na-2H]-	380.22409	187.5
[M]+	359.24887	199.9
[M]-	359.24997	199.9

Literature stripe

literature stripe

Patent stripe

patents stripe