PubChemLite - Ljjyqiyrwchfnq-sfdcacgmsa-n (C24H18F5N9O2S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=C(N=C(S3)C4=CC=C(C=C4)C5=NNN=N5)C(F)(F)F

InChI

InChI=1S/C24H18F5N9O2S/c1-12(23(40,9-38-11-30-10-31-38)16-7-6-15(25)8-17(16)26)32-21(39)18-19(24(27,28)29)33-22(41-18)14-4-2-13(3-5-14)20-34-36-37-35-20/h2-8,10-12,40H,9H2,1H3,(H,32,39)(H,34,35,36,37)/t12-,23-/m1/s1

InChIKey

LJJYQIYRWCHFNQ-SFDCACGMSA-N

Compound name

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2H-tetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-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]+	592.12972	216.7
[M+Na]+	614.11166	226.1
[M-H]-	590.11516	219.4
[M+NH4]+	609.15626	214.2
[M+K]+	630.08560	217.6
[M+H-H2O]+	574.11970	204.4
[M+HCOO]-	636.12064	219.7
[M+CH3COO]-	650.13629	221.2
[M+Na-2H]-	612.09711	212.7
[M]+	591.12189	215.8
[M]-	591.12299	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.12972

216.7

[M+Na]+

614.11166

226.1

[M-H]-

590.11516

219.4

[M+NH4]+

609.15626

214.2

[M+K]+

630.08560

217.6

[M+H-H2O]+

574.11970

204.4

[M+HCOO]-

636.12064

219.7

[M+CH3COO]-

650.13629

221.2

[M+Na-2H]-

612.09711

212.7

[M]+

591.12189

215.8

[M]-

591.12299

215.8

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

Ljjyqiyrwchfnq-sfdcacgmsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe