PubChemLite - Jtt-251 (C26H28F3N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(CCOC1=CC(=C2C3=CC=CC=C3[C@@](C2=C1)(C(F)(F)F)O)C4=CN(N=C4)C(C)(C)C(=O)N)O

InChI

InChI=1S/C26H28F3N3O4/c1-23(2,34)9-10-36-16-11-18(15-13-31-32(14-15)24(3,4)22(30)33)21-17-7-5-6-8-19(17)25(35,20(21)12-16)26(27,28)29/h5-8,11-14,34-35H,9-10H2,1-4H3,(H2,30,33)/t25-/m1/s1

InChIKey

KNPYQCPWTWANOG-RUZDIDTESA-N

Compound name

2-[4-[(9R)-9-hydroxy-2-(3-hydroxy-3-methylbutoxy)-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropanamide

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]+	504.21048	221.3
[M+Na]+	526.19242	228.7
[M-H]-	502.19592	221.7
[M+NH4]+	521.23702	231.4
[M+K]+	542.16636	223.6
[M+H-H2O]+	486.20046	213.1
[M+HCOO]-	548.20140	229.0
[M+CH3COO]-	562.21705	240.4
[M+Na-2H]-	524.17787	222.6
[M]+	503.20265	221.5
[M]-	503.20375	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21048

221.3

[M+Na]+

526.19242

228.7

[M-H]-

502.19592

221.7

[M+NH4]+

521.23702

231.4

[M+K]+

542.16636

223.6

[M+H-H2O]+

486.20046

213.1

[M+HCOO]-

548.20140

229.0

[M+CH3COO]-

562.21705

240.4

[M+Na-2H]-

524.17787

222.6

[M]+

503.20265

221.5

[M]-

503.20375

221.5

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

Jtt-251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe