PubChemLite - Chembl79770 (C34H46N4O3S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)N[C@H](C)C4=CC=CC=C4

InChI

InChI=1S/C34H46N4O3S/c1-4-23-38(34(39)35-28(2)29-14-8-5-9-15-29)32-21-25-37(26-22-32)24-20-31(30-16-10-6-11-17-30)27-36(3)42(40,41)33-18-12-7-13-19-33/h5-19,28,31-32H,4,20-27H2,1-3H3,(H,35,39)/t28-,31?/m1/s1

InChIKey

ULYSBKOLJAVXSU-ZZTVPSNHSA-N

Compound name

1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-[(1R)-1-phenylethyl]-1-propylurea

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]+	591.33632	240.6
[M+Na]+	613.31826	235.9
[M-H]-	589.32176	250.2
[M+NH4]+	608.36286	240.7
[M+K]+	629.29220	232.2
[M+H-H2O]+	573.32630	227.4
[M+HCOO]-	635.32724	250.5
[M+CH3COO]-	649.34289	267.3
[M+Na-2H]-	611.30371	238.1
[M]+	590.32849	239.8
[M]-	590.32959	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.33632

240.6

[M+Na]+

613.31826

235.9

[M-H]-

589.32176

250.2

[M+NH4]+

608.36286

240.7

[M+K]+

629.29220

232.2

[M+H-H2O]+

573.32630

227.4

[M+HCOO]-

635.32724

250.5

[M+CH3COO]-

649.34289

267.3

[M+Na-2H]-

611.30371

238.1

[M]+

590.32849

239.8

[M]-

590.32959

239.8

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

Chembl79770

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe