PubChemLite - Tezacaftor (C26H27F3N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(CO)C1=CC2=CC(=C(C=C2N1C[C@H](CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F

InChI

InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1

InChIKey

MJUVRTYWUMPBTR-MRXNPFEDSA-N

Compound name

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-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]+	521.18938	206.1
[M+Na]+	543.17132	215.5
[M-H]-	519.17482	211.5
[M+NH4]+	538.21592	211.2
[M+K]+	559.14526	212.2
[M+H-H2O]+	503.17936	200.4
[M+HCOO]-	565.18030	214.4
[M+CH3COO]-	579.19595	241.6
[M+Na-2H]-	541.15677	207.3
[M]+	520.18155	212.5
[M]-	520.18265	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.18938

206.1

[M+Na]+

543.17132

215.5

[M-H]-

519.17482

211.5

[M+NH4]+

538.21592

211.2

[M+K]+

559.14526

212.2

[M+H-H2O]+

503.17936

200.4

[M+HCOO]-

565.18030

214.4

[M+CH3COO]-

579.19595

241.6

[M+Na-2H]-

541.15677

207.3

[M]+

520.18155

212.5

[M]-

520.18265

212.5

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

Tezacaftor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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