PubChemLite - Bay-38-1315 (C29H28F5NO)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC2=C([C@H](CC3(C2)CCC3)O)C(=C1[C@H](C4=CC=C(C=C4)C(F)(F)F)F)C5=CC=C(C=C5)F

InChI

InChI=1S/C29H28F5NO/c1-16(2)27-25(26(31)18-4-8-19(9-5-18)29(32,33)34)23(17-6-10-20(30)11-7-17)24-21(35-27)14-28(12-3-13-28)15-22(24)36/h4-11,16,22,26,36H,3,12-15H2,1-2H3/t22-,26-/m0/s1

InChIKey

HNPNOKPKJPAVPV-NVQXNPDNSA-N

Compound name

(5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-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]+	502.21638	229.0
[M+Na]+	524.19832	235.0
[M-H]-	500.20182	231.3
[M+NH4]+	519.24292	230.6
[M+K]+	540.17226	229.4
[M+H-H2O]+	484.20636	208.8
[M+HCOO]-	546.20730	232.6
[M+CH3COO]-	560.22295	244.1
[M+Na-2H]-	522.18377	223.3
[M]+	501.20855	228.2
[M]-	501.20965	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.21638

229.0

[M+Na]+

524.19832

235.0

[M-H]-

500.20182

231.3

[M+NH4]+

519.24292

230.6

[M+K]+

540.17226

229.4

[M+H-H2O]+

484.20636

208.8

[M+HCOO]-

546.20730

232.6

[M+CH3COO]-

560.22295

244.1

[M+Na-2H]-

522.18377

223.3

[M]+

501.20855

228.2

[M]-

501.20965

228.2

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

Bay-38-1315

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe