PubChemLite - Us10196385, example 1 (C21H23F3N6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C=N1)C)C2=NNC(=N2)[C@@H]3C[C@@H](CCO3)N(C)C(=O)C4=CC(=CC=C4)C(F)(F)F

InChI

InChI=1S/C21H23F3N6O2/c1-12-17(29(2)11-25-12)19-26-18(27-28-19)16-10-15(7-8-32-16)30(3)20(31)13-5-4-6-14(9-13)21(22,23)24/h4-6,9,11,15-16H,7-8,10H2,1-3H3,(H,26,27,28)/t15-,16+/m1/s1

InChIKey

LEKZBCFOSTUBJZ-CVEARBPZSA-N

Compound name

N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide

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]+	449.19075	203.4
[M+Na]+	471.17269	210.8
[M-H]-	447.17619	208.1
[M+NH4]+	466.21729	207.2
[M+K]+	487.14663	205.7
[M+H-H2O]+	431.18073	189.7
[M+HCOO]-	493.18167	213.8
[M+CH3COO]-	507.19732	210.3
[M+Na-2H]-	469.15814	199.2
[M]+	448.18292	200.4
[M]-	448.18402	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.19075

203.4

[M+Na]+

471.17269

210.8

[M-H]-

447.17619

208.1

[M+NH4]+

466.21729

207.2

[M+K]+

487.14663

205.7

[M+H-H2O]+

431.18073

189.7

[M+HCOO]-

493.18167

213.8

[M+CH3COO]-

507.19732

210.3

[M+Na-2H]-

469.15814

199.2

[M]+

448.18292

200.4

[M]-

448.18402

200.4

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

Us10196385, example 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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