Simenepag (C23H29NO5S)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](C1=CC=C(C=C1)N2[C@H](CCC2=O)COCC3=CC=C(S3)C(=O)O)O

InChI

InChI=1S/C23H29NO5S/c1-2-3-4-5-20(25)16-6-8-17(9-7-16)24-18(10-13-22(24)26)14-29-15-19-11-12-21(30-19)23(27)28/h6-9,11-12,18,20,25H,2-5,10,13-15H2,1H3,(H,27,28)/t18-,20+/m1/s1

InChIKey

NGKFLYGSJDSBQC-QUCCMNQESA-N

Compound name

5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic 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]+	432.183916	205.1
[M+Na]+	454.165858	208.9
[M-H]-	430.169364	210.8
[M+NH4]+	449.210463	216.0
[M+K]+	470.139798	204.2
[M+H-H2O]+	414.173900	198.0
[M+HCOO]-	476.174841	216.8
[M+CH3COO]-	490.190491	221.7
[M+Na-2H]-	452.151306	196.6
[M]+	431.17609142	209.2
[M]-	431.17718858	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.183916

205.1

[M+Na]+

454.165858

208.9

[M-H]-

430.169364

210.8

[M+NH4]+

449.210463

216.0

[M+K]+

470.139798

204.2

[M+H-H2O]+

414.173900

198.0

[M+HCOO]-

476.174841

216.8

[M+CH3COO]-

490.190491

221.7

[M+Na-2H]-

452.151306

196.6

[M]+

431.17609142

209.2

[M]-

431.17718858

209.2

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

Simenepag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe