CID 45049922

Akos024338030

Structural Information

Molecular Formula
C14H26N2O5S
SMILES
C[C@@H](C(=O)OC)NC(=O)C(CCSC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H26N2O5S/c1-9(12(18)20-5)15-11(17)10(7-8-22-6)16-13(19)21-14(2,3)4/h9-10H,7-8H2,1-6H3,(H,15,17)(H,16,19)/t9-,10?/m0/s1
InChIKey
DMNVPALQHCBBCC-RGURZIINSA-N
Compound name
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.15625 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16353 181.1
[M+Na]+ 357.14547 182.6
[M-H]- 333.14897 180.1
[M+NH4]+ 352.19007 194.2
[M+K]+ 373.11941 182.9
[M+H-H2O]+ 317.15351 174.2
[M+HCOO]- 379.15445 193.8
[M+CH3COO]- 393.17010 213.5
[M+Na-2H]- 355.13092 177.6
[M]+ 334.15570 186.6
[M]- 334.15680 186.6
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.