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	209.3
[M+Na]+	474.16872	213.0
[M-H]-	450.17222	215.7
[M+NH4]+	469.21332	216.1
[M+K]+	490.14266	208.9
[M+H-H2O]+	434.17676	197.7
[M+HCOO]-	496.17770	227.3
[M+CH3COO]-	510.19335	234.6
[M+Na-2H]-	472.15417	206.5
[M]+	451.17895	211.4
[M]-	451.18005	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.18678

209.3

[M+Na]+

474.16872

213.0

[M-H]-

450.17222

215.7

[M+NH4]+

469.21332

216.1

[M+K]+

490.14266

208.9

[M+H-H2O]+

434.17676

197.7

[M+HCOO]-

496.17770

227.3

[M+CH3COO]-

510.19335

234.6

[M+Na-2H]-

472.15417

206.5

[M]+

451.17895

211.4

[M]-

451.18005

211.4

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

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