PubChemLite - Nbd-14188 (C18H16F4N4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC=C(N2)C(=O)N[C@H](CN)C3=NC=C(S3)CO)F)C(F)(F)F

InChI

InChI=1S/C18H16F4N4O2S/c19-12-5-9(1-2-11(12)18(20,21)22)13-3-4-14(25-13)16(28)26-15(6-23)17-24-7-10(8-27)29-17/h1-5,7,15,25,27H,6,8,23H2,(H,26,28)/t15-/m1/s1

InChIKey

INXQURONOKRRPN-OAHLLOKOSA-N

Compound name

N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	429.10030	190.0
[M+Na]+	451.08224	198.1
[M-H]-	427.08574	191.0
[M+NH4]+	446.12684	199.4
[M+K]+	467.05618	190.9
[M+H-H2O]+	411.09028	179.3
[M+HCOO]-	473.09122	201.4
[M+CH3COO]-	487.10687	222.7
[M+Na-2H]-	449.06769	186.0
[M]+	428.09247	186.7
[M]-	428.09357	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.10030

190.0

[M+Na]+

451.08224

198.1

[M-H]-

427.08574

191.0

[M+NH4]+

446.12684

199.4

[M+K]+

467.05618

190.9

[M+H-H2O]+

411.09028

179.3

[M+HCOO]-

473.09122

201.4

[M+CH3COO]-

487.10687

222.7

[M+Na-2H]-

449.06769

186.0

[M]+

428.09247

186.7

[M]-

428.09357

186.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nbd-14188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe