PubChemLite - Bay-60-5521 (C30H37F4NO)

Structural Information

Molecular Formula

SMILES

CC1(C[C@@H](C2=C(C1)N=C(C(=C2C3CCCCC3)[C@H](C4=CC=C(C=C4)C(F)(F)F)F)C5CCCC5)O)C

InChI

InChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1

InChIKey

BHKIPHICFOJGLD-HOFKKMOUSA-N

Compound name

(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

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]+	504.28841	227.8
[M+Na]+	526.27035	230.5
[M-H]-	502.27385	231.3
[M+NH4]+	521.31495	236.3
[M+K]+	542.24429	221.8
[M+H-H2O]+	486.27839	213.6
[M+HCOO]-	548.27933	229.8
[M+CH3COO]-	562.29498	231.1
[M+Na-2H]-	524.25580	218.4
[M]+	503.28058	213.8
[M]-	503.28168	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.28841

227.8

[M+Na]+

526.27035

230.5

[M-H]-

502.27385

231.3

[M+NH4]+

521.31495

236.3

[M+K]+

542.24429

221.8

[M+H-H2O]+

486.27839

213.6

[M+HCOO]-

548.27933

229.8

[M+CH3COO]-

562.29498

231.1

[M+Na-2H]-

524.25580

218.4

[M]+

503.28058

213.8

[M]-

503.28168

213.8

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

Bay-60-5521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe