CID 3066266

Valine, n-acetyl-3-(acetyldithio)-

Structural Information

Molecular Formula
C9H15NO4S2
SMILES
CC(=O)N[C@H](C(=O)O)C(C)(C)SSC(=O)C
InChI
InChI=1S/C9H15NO4S2/c1-5(11)10-7(8(13)14)9(3,4)16-15-6(2)12/h7H,1-4H3,(H,10,11)(H,13,14)/t7-/m1/s1
InChIKey
GSMAUKTVMNVPNQ-SSDOTTSWSA-N
Compound name
(2R)-2-acetamido-3-(acetyldisulfanyl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.04425 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.05153 158.5
[M+Na]+ 288.03347 161.9
[M-H]- 264.03697 156.2
[M+NH4]+ 283.07807 173.7
[M+K]+ 304.00741 159.4
[M+H-H2O]+ 248.04151 152.6
[M+HCOO]- 310.04245 164.9
[M+CH3COO]- 324.05810 194.7
[M+Na-2H]- 286.01892 155.7
[M]+ 265.04370 161.0
[M]- 265.04480 161.0
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.