PubChemLite - 2654791-94-1 (C21H24F3N3O6)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(=C(O2)C(=O)NC[C@@H]3COCCO3)C(F)(F)F)C4=NN(C=C41)C[C@H]5COCCO5

InChI

InChI=1S/C21H24F3N3O6/c22-21(23,24)17-16-15(33-19(17)20(28)25-7-13-10-29-3-5-31-13)2-1-12-8-27(26-18(12)16)9-14-11-30-4-6-32-14/h8,13-14H,1-7,9-11H2,(H,25,28)/t13-,14+/m1/s1

InChIKey

OJQDPENOIQOKOR-KGLIPLIRSA-N

Compound name

N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-[[(2S)-1,4-dioxan-2-yl]methyl]-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazole-7-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]+	472.16898	206.9
[M+Na]+	494.15092	211.5
[M-H]-	470.15442	214.0
[M+NH4]+	489.19552	209.9
[M+K]+	510.12486	212.6
[M+H-H2O]+	454.15896	197.8
[M+HCOO]-	516.15990	211.6
[M+CH3COO]-	530.17555	213.4
[M+Na-2H]-	492.13637	205.7
[M]+	471.16115	205.2
[M]-	471.16225	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16898

206.9

[M+Na]+

494.15092

211.5

[M-H]-

470.15442

214.0

[M+NH4]+

489.19552

209.9

[M+K]+

510.12486

212.6

[M+H-H2O]+

454.15896

197.8

[M+HCOO]-

516.15990

211.6

[M+CH3COO]-

530.17555

213.4

[M+Na-2H]-

492.13637

205.7

[M]+

471.16115

205.2

[M]-

471.16225

205.2

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

2654791-94-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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