CID 131866382

116482-92-9

Structural Information

Molecular Formula
C19H28N2O5S
SMILES
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CSC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C19H28N2O5S/c1-5-14-8-7-9-15(6-2)18(14)21(12-26-4)17(23)11-27-10-16(19(24)25)20-13(3)22/h7-9,16H,5-6,10-12H2,1-4H3,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKey
RFZSQTJRFQHGIJ-INIZCTEOSA-N
Compound name
(2R)-2-acetamido-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1719 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17918 196.1
[M+Na]+ 419.16112 197.7
[M-H]- 395.16462 198.2
[M+NH4]+ 414.20572 206.5
[M+K]+ 435.13506 196.1
[M+H-H2O]+ 379.16916 187.6
[M+HCOO]- 441.17010 210.2
[M+CH3COO]- 455.18575 228.1
[M+Na-2H]- 417.14657 190.8
[M]+ 396.17135 202.5
[M]- 396.17245 202.5
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.