PubChemLite - Chembl54815 (C26H27ClF2N6O2)

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(N=C3)C4=CC=C(C=C4)Cl)C(C)(C)C

InChI

InChI=1S/C26H27ClF2N6O2/c1-16(26(37,13-34-15-30-14-32-34)21-10-7-18(28)11-22(21)29)33-24(36)20-12-31-35(23(20)25(2,3)4)19-8-5-17(27)6-9-19/h5-12,14-16,37H,13H2,1-4H3,(H,33,36)/t16-,26-/m1/s1

InChIKey

KAMROQILLNJNPV-AKJBCIBTSA-N

Compound name

5-tert-butyl-1-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-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]+	529.19248	222.9
[M+Na]+	551.17442	230.7
[M-H]-	527.17792	227.8
[M+NH4]+	546.21902	225.3
[M+K]+	567.14836	223.0
[M+H-H2O]+	511.18246	209.9
[M+HCOO]-	573.18340	230.0
[M+CH3COO]-	587.19905	243.6
[M+Na-2H]-	549.15987	220.6
[M]+	528.18465	225.9
[M]-	528.18575	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.19248

222.9

[M+Na]+

551.17442

230.7

[M-H]-

527.17792

227.8

[M+NH4]+

546.21902

225.3

[M+K]+

567.14836

223.0

[M+H-H2O]+

511.18246

209.9

[M+HCOO]-

573.18340

230.0

[M+CH3COO]-

587.19905

243.6

[M+Na-2H]-

549.15987

220.6

[M]+

528.18465

225.9

[M]-

528.18575

225.9

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

Chembl54815

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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