PubChemLite - Krp-101 (C26H26FNO5)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC1=CC(=C(C=C1)OC)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)F)C(=O)O

InChI

InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)/t19-/m0/s1

InChIKey

VRHOBXXCNBZJRX-IBGZPJMESA-N

Compound name

(2S)-2-[[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic 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]+	452.18678	211.1
[M+Na]+	474.16872	222.5
[M+NH4]+	469.21332	215.3
[M+K]+	490.14266	216.0
[M-H]-	450.17222	214.4
[M+Na-2H]-	472.15417	217.5
[M]+	451.17895	213.4
[M]-	451.18005	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.18678

211.1

[M+Na]+

474.16872

222.5

[M+NH4]+

469.21332

215.3

[M+K]+

490.14266

216.0

[M-H]-

450.17222

214.4

[M+Na-2H]-

472.15417

217.5

[M]+

451.17895

213.4

[M]-

451.18005

213.4

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

Krp-101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe