PubChemLite - Aganepag isopropyl (C27H37NO4S)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](C1=CC=C(C=C1)N2[C@H](CCC2=O)CCCC3=CC=C(S3)C(=O)OC(C)C)O

InChI

InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1

InChIKey

GKRBCKDGBDUAIQ-URXFXBBRSA-N

Compound name

propan-2-yl 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]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]+	472.25160	220.1
[M+Na]+	494.23354	222.5
[M-H]-	470.23704	226.5
[M+NH4]+	489.27814	230.1
[M+K]+	510.20748	217.8
[M+H-H2O]+	454.24158	212.3
[M+HCOO]-	516.24252	230.7
[M+CH3COO]-	530.25817	233.5
[M+Na-2H]-	492.21899	208.6
[M]+	471.24377	225.2
[M]-	471.24487	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.25160

220.1

[M+Na]+

494.23354

222.5

[M-H]-

470.23704

226.5

[M+NH4]+

489.27814

230.1

[M+K]+

510.20748

217.8

[M+H-H2O]+

454.24158

212.3

[M+HCOO]-

516.24252

230.7

[M+CH3COO]-

530.25817

233.5

[M+Na-2H]-

492.21899

208.6

[M]+

471.24377

225.2

[M]-

471.24487

225.2

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

Aganepag isopropyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe