PubChemLite - Simenepag isopropyl (C26H35NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1

InChIKey

MSIIJNOQQWRTFC-GGAORHGYSA-N

Compound name

propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate

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]+	474.23088	216.6
[M+Na]+	496.21282	223.6
[M+NH4]+	491.25742	220.9
[M+K]+	512.18676	220.2
[M-H]-	472.21632	218.3
[M+Na-2H]-	494.19827	218.2
[M]+	473.22305	218.1
[M]-	473.22415	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.23088

216.6

[M+Na]+

496.21282

223.6

[M+NH4]+

491.25742

220.9

[M+K]+

512.18676

220.2

[M-H]-

472.21632

218.3

[M+Na-2H]-

494.19827

218.2

[M]+

473.22305

218.1

[M]-

473.22415

218.1

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

Simenepag isopropyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe