PubChemLite - Ly-377604 (C31H32N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1=CC=C(C=C1)OC2=NC=C(C=C2)C(=O)N)NC[C@@H](COC3=CC=CC4=C3C5=CC=CC=C5N4)O

InChI

InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1

InChIKey

RBSGUQYXRDKPAE-QFIPXVFZSA-N

Compound name

6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-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]+	525.24968	224.4
[M+Na]+	547.23162	227.3
[M-H]-	523.23512	230.0
[M+NH4]+	542.27622	227.8
[M+K]+	563.20556	221.2
[M+H-H2O]+	507.23966	213.2
[M+HCOO]-	569.24060	238.2
[M+CH3COO]-	583.25625	229.3
[M+Na-2H]-	545.21707	226.9
[M]+	524.24185	225.8
[M]-	524.24295	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.24968

224.4

[M+Na]+

547.23162

227.3

[M-H]-

523.23512

230.0

[M+NH4]+

542.27622

227.8

[M+K]+

563.20556

221.2

[M+H-H2O]+

507.23966

213.2

[M+HCOO]-

569.24060

238.2

[M+CH3COO]-

583.25625

229.3

[M+Na-2H]-

545.21707

226.9

[M]+

524.24185

225.8

[M]-

524.24295

225.8

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

Ly-377604

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe