PubChemLite - 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1h-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid (C40H48N6O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(CC2=CN=CN2C)C3=CC=C(C=C3)C#N)S(=O)(=O)C4=CC=CC=C4C5=CC=CC(=C5)CCC(=O)O

InChI

InChI=1S/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48)

InChIKey

IQLSFMXNAXIRFW-UHFFFAOYSA-N

Compound name

3-[3-[2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]sulfamoyl]phenyl]phenyl]propanoic 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]+	741.34291	260.5
[M+Na]+	763.32485	267.5
[M+NH4]+	758.36945	258.2
[M+K]+	779.29879	260.7
[M-H]-	739.32835	258.1
[M+Na-2H]-	761.31030	264.6
[M]+	740.33508	260.0
[M]-	740.33618	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.34291

260.5

[M+Na]+

763.32485

267.5

[M+NH4]+

758.36945

258.2

[M+K]+

779.29879

260.7

[M-H]-

739.32835

258.1

[M+Na-2H]-

761.31030

264.6

[M]+

740.33508

260.0

[M]-

740.33618

260.0

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

3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1h-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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