PubChemLite - Upamostat (C32H47N5O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)/C(=N\O)/N)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C

InChI

InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1

InChIKey

HUASEDVYRABWCV-NDEPHWFRSA-N

Compound name

ethyl 4-[(2S)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-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]+	630.33198	246.4
[M+Na]+	652.31392	242.9
[M-H]-	628.31742	250.4
[M+NH4]+	647.35852	243.3
[M+K]+	668.28786	241.5
[M+H-H2O]+	612.32196	236.1
[M+HCOO]-	674.32290	250.0
[M+CH3COO]-	688.33855	275.2
[M+Na-2H]-	650.29937	238.3
[M]+	629.32415	247.2
[M]-	629.32525	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.33198

246.4

[M+Na]+

652.31392

242.9

[M-H]-

628.31742

250.4

[M+NH4]+

647.35852

243.3

[M+K]+

668.28786

241.5

[M+H-H2O]+

612.32196

236.1

[M+HCOO]-

674.32290

250.0

[M+CH3COO]-

688.33855

275.2

[M+Na-2H]-

650.29937

238.3

[M]+

629.32415

247.2

[M]-

629.32525

247.2

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

Upamostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe