PubChemLite - Bf9tt85m2m (C26H24FN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N[C@@H](CCCC(=O)O)CNC(=O)C3=C4C=COC4=CC=C3

InChI

InChI=1S/C26H24FN3O5S/c1-15-29-23(24(36-15)16-8-10-17(27)11-9-16)26(34)30-18(4-2-7-22(31)32)14-28-25(33)20-5-3-6-21-19(20)12-13-35-21/h3,5-6,8-13,18H,2,4,7,14H2,1H3,(H,28,33)(H,30,34)(H,31,32)/t18-/m0/s1

InChIKey

VLUYKCJYPNEQDD-SFHVURJKSA-N

Compound name

(5S)-6-(1-benzofuran-4-carbonylamino)-5-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]amino]hexanoic 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]+	510.14934	221.1
[M+Na]+	532.13128	225.8
[M-H]-	508.13478	229.4
[M+NH4]+	527.17588	228.2
[M+K]+	548.10522	222.2
[M+H-H2O]+	492.13932	212.5
[M+HCOO]-	554.14026	235.4
[M+CH3COO]-	568.15591	242.7
[M+Na-2H]-	530.11673	217.0
[M]+	509.14151	227.2
[M]-	509.14261	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.14934

221.1

[M+Na]+

532.13128

225.8

[M-H]-

508.13478

229.4

[M+NH4]+

527.17588

228.2

[M+K]+

548.10522

222.2

[M+H-H2O]+

492.13932

212.5

[M+HCOO]-

554.14026

235.4

[M+CH3COO]-

568.15591

242.7

[M+Na-2H]-

530.11673

217.0

[M]+

509.14151

227.2

[M]-

509.14261

227.2

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

Bf9tt85m2m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe