CID 22885873

L-valine, n-[(1,1-dimethylethoxy)carbonyl]-3-(methylthio)-

Structural Information

Molecular Formula
C11H21NO4S
SMILES
CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)SC
InChI
InChI=1S/C11H21NO4S/c1-10(2,3)16-9(15)12-7(8(13)14)11(4,5)17-6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m1/s1
InChIKey
IGIYFJZICSMVOX-SSDOTTSWSA-N
Compound name
(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

263.11914 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12642 161.5
[M+Na]+ 286.10836 165.4
[M-H]- 262.11186 159.9
[M+NH4]+ 281.15296 177.5
[M+K]+ 302.08230 164.9
[M+H-H2O]+ 246.11640 156.5
[M+HCOO]- 308.11734 172.9
[M+CH3COO]- 322.13299 195.8
[M+Na-2H]- 284.09381 161.5
[M]+ 263.11859 165.1
[M]- 263.11969 165.1
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.