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]+ 364.143776 184.1
[M+Na]+ 386.125718 189.3
[M-H]- 362.129224 185.8
[M+NH4]+ 381.170323 192.9
[M+K]+ 402.099658 186.3
[M+H-H2O]+ 346.133760 174.3
[M+HCOO]- 408.134701 196.5
[M+CH3COO]- 422.150351 215.0
[M+Na-2H]- 384.111166 181.9
[M]+ 363.13595142 188.9
[M]- 363.13704858 188.9
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.