PubChemLite - Taprenepag isopropyl (C27H28N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)COC1=CC=CC(=C1)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=CC=C4

InChI

InChI=1S/C27H28N4O5S/c1-21(2)36-27(32)20-35-25-7-3-6-23(16-25)19-30(37(33,34)26-8-4-13-28-17-26)18-22-9-11-24(12-10-22)31-15-5-14-29-31/h3-17,21H,18-20H2,1-2H3

InChIKey

NVPXUFQLKWKBHK-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetate

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]+	521.18532	217.6
[M+Na]+	543.16726	229.5
[M+NH4]+	538.21186	221.4
[M+K]+	559.14120	224.2
[M-H]-	519.17076	222.3
[M+Na-2H]-	541.15271	227.5
[M]+	520.17749	220.9
[M]-	520.17859	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.18532

217.6

[M+Na]+

543.16726

229.5

[M+NH4]+

538.21186

221.4

[M+K]+

559.14120

224.2

[M-H]-

519.17076

222.3

[M+Na-2H]-

541.15271

227.5

[M]+

520.17749

220.9

[M]-

520.17859

220.9

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

Taprenepag isopropyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe