PubChemLite - Ly2881835 (C33H33NO3)

Structural Information

Molecular Formula

SMILES

CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)CN3CCC4(CC3)C=CC5=CC=CC=C45

InChI

InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1

InChIKey

FHRWHNJJQGSCQC-LJAQVGFWSA-N

Compound name

(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

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]+	492.25331	231.2
[M+Na]+	514.23525	237.9
[M-H]-	490.23875	235.5
[M+NH4]+	509.27985	238.3
[M+K]+	530.20919	223.9
[M+H-H2O]+	474.24329	213.7
[M+HCOO]-	536.24423	238.2
[M+CH3COO]-	550.25988	234.6
[M+Na-2H]-	512.22070	225.8
[M]+	491.24548	222.8
[M]-	491.24658	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.25331

231.2

[M+Na]+

514.23525

237.9

[M-H]-

490.23875

235.5

[M+NH4]+

509.27985

238.3

[M+K]+

530.20919

223.9

[M+H-H2O]+

474.24329

213.7

[M+HCOO]-

536.24423

238.2

[M+CH3COO]-

550.25988

234.6

[M+Na-2H]-

512.22070

225.8

[M]+

491.24548

222.8

[M]-

491.24658

222.8

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

Ly2881835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe