PubChemLite - Yx9mc54wfm (C26H26FN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CNC(=O)C4=C(C(=CC=C4)O)CC(=O)O

InChI

InChI=1S/C26H26FN3O5S/c1-15-29-23(24(36-15)16-8-10-17(27)11-9-16)26(35)30-12-3-2-5-18(30)14-28-25(34)19-6-4-7-21(31)20(19)13-22(32)33/h4,6-11,18,31H,2-3,5,12-14H2,1H3,(H,28,34)(H,32,33)/t18-/m0/s1

InChIKey

LWRGCHXTGKBZKE-SFHVURJKSA-N

Compound name

2-[2-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methylcarbamoyl]-6-hydroxyphenyl]acetic 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]+	512.16498	218.7
[M+Na]+	534.14692	221.9
[M-H]-	510.15042	224.7
[M+NH4]+	529.19152	222.1
[M+K]+	550.12086	215.9
[M+H-H2O]+	494.15496	208.2
[M+HCOO]-	556.15590	226.1
[M+CH3COO]-	570.17155	239.7
[M+Na-2H]-	532.13237	211.2
[M]+	511.15715	217.1
[M]-	511.15825	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.16498

218.7

[M+Na]+

534.14692

221.9

[M-H]-

510.15042

224.7

[M+NH4]+

529.19152

222.1

[M+K]+

550.12086

215.9

[M+H-H2O]+

494.15496

208.2

[M+HCOO]-

556.15590

226.1

[M+CH3COO]-

570.17155

239.7

[M+Na-2H]-

532.13237

211.2

[M]+

511.15715

217.1

[M]-

511.15825

217.1

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

Yx9mc54wfm

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe