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]+	512.164976	218.7
[M+Na]+	534.146918	221.9
[M-H]-	510.150424	224.7
[M+NH4]+	529.191523	222.1
[M+K]+	550.120858	215.9
[M+H-H2O]+	494.154960	208.2
[M+HCOO]-	556.155901	226.1
[M+CH3COO]-	570.171551	239.7
[M+Na-2H]-	532.132366	211.2
[M]+	511.15715142	217.1
[M]-	511.15824858	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.164976

218.7

[M+Na]+

534.146918

221.9

[M-H]-

510.150424

224.7

[M+NH4]+

529.191523

222.1

[M+K]+

550.120858

215.9

[M+H-H2O]+

494.154960

208.2

[M+HCOO]-

556.155901

226.1

[M+CH3COO]-

570.171551

239.7

[M+Na-2H]-

532.132366

211.2

[M]+

511.15715142

217.1

[M]-

511.15824858

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