CID 43782

61772-64-3

Structural Information

Molecular Formula
C12H22N2O4S
SMILES
CCCN(CCC)C(=O)SC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C12H22N2O4S/c1-4-6-14(7-5-2)12(18)19-8-10(11(16)17)13-9(3)15/h10H,4-8H2,1-3H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKey
FMFXLSORDBVQBX-JTQLQIEISA-N
Compound name
(2R)-2-acetamido-3-(dipropylcarbamoylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.13004 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13732 170.6
[M+Na]+ 313.11926 172.6
[M-H]- 289.12276 169.7
[M+NH4]+ 308.16386 185.3
[M+K]+ 329.09320 172.2
[M+H-H2O]+ 273.12730 163.4
[M+HCOO]- 335.12824 185.1
[M+CH3COO]- 349.14389 206.5
[M+Na-2H]- 311.10471 166.5
[M]+ 290.12949 174.5
[M]- 290.13059 174.5
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.