CID 176513806

Nbd-14322

Structural Information

Molecular Formula
C17H16F3N5O2S
SMILES
C1=CC(=NC=C1C(F)(F)F)C2=CC=C(N2)C(=O)N[C@H](CN)C3=CSC(=N3)CO
InChI
InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-10(22-6-9)11-3-4-12(23-11)16(27)25-13(5-21)14-8-28-15(7-26)24-14/h1-4,6,8,13,23,26H,5,7,21H2,(H,25,27)/t13-/m1/s1
InChIKey
WNLDTPACMFUUKF-CYBMUJFWSA-N
Compound name
N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0977 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.10498 186.2
[M+Na]+ 434.08692 194.0
[M-H]- 410.09042 187.3
[M+NH4]+ 429.13152 194.9
[M+K]+ 450.06086 187.3
[M+H-H2O]+ 394.09496 175.7
[M+HCOO]- 456.09590 197.8
[M+CH3COO]- 470.11155 218.7
[M+Na-2H]- 432.07237 183.9
[M]+ 411.09715 183.7
[M]- 411.09825 183.7
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.