CID 3077111

N-(((1-phenyl-1h-tetrazol-5-yl)thio)acetyl)-l-valine ethyl ester

Structural Information

Molecular Formula
C16H21N5O3S
SMILES
CCOC(=O)[C@H](C(C)C)NC(=O)CSC1=NN=NN1C2=CC=CC=C2
InChI
InChI=1S/C16H21N5O3S/c1-4-24-15(23)14(11(2)3)17-13(22)10-25-16-18-19-20-21(16)12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3,(H,17,22)/t14-/m0/s1
InChIKey
HTWDTLRUSPHBEA-AWEZNQCLSA-N
Compound name
ethyl (2S)-3-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.1365 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.14378 182.3
[M+Na]+ 386.12572 190.6
[M+NH4]+ 381.17032 186.0
[M+K]+ 402.09966 187.4
[M-H]- 362.12922 181.8
[M+Na-2H]- 384.11117 186.0
[M]+ 363.13595 183.3
[M]- 363.13705 183.3
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.