PubChemLite - Sb-423562 (C26H32N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1CC2=CC=CC=C2C1)NC[C@H](COC3=C(C=CC(=C3)CCC(=O)O)C#N)O

InChI

InChI=1S/C26H32N2O4/c1-26(2,14-19-11-20-5-3-4-6-21(20)12-19)28-16-23(29)17-32-24-13-18(8-10-25(30)31)7-9-22(24)15-27/h3-7,9,13,19,23,28-29H,8,10-12,14,16-17H2,1-2H3,(H,30,31)/t23-/m1/s1

InChIKey

NJBFJCJKWWIKRD-HSZRJFAPSA-N

Compound name

3-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]propanoic 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]+	437.24348	208.0
[M+Na]+	459.22542	215.5
[M+NH4]+	454.27002	209.5
[M+K]+	475.19936	208.3
[M-H]-	435.22892	202.0
[M+Na-2H]-	457.21087	207.6
[M]+	436.23565	206.2
[M]-	436.23675	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.24348

208.0

[M+Na]+

459.22542

215.5

[M+NH4]+

454.27002

209.5

[M+K]+

475.19936

208.3

[M-H]-

435.22892

202.0

[M+Na-2H]-

457.21087

207.6

[M]+

436.23565

206.2

[M]-

436.23675

206.2

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

Sb-423562

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe