PubChemLite - Chembl121376 (C28H41N3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)N(CCC1=CC=CC=C1)C[C@@H](CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C28H41N3O5S/c1-22(2)29-28(33)30(18-17-23-9-5-4-6-10-23)20-25(32)21-31(19-24-11-7-8-12-24)37(34,35)27-15-13-26(36-3)14-16-27/h4-6,9-10,13-16,22,24-25,32H,7-8,11-12,17-21H2,1-3H3,(H,29,33)/t25-/m0/s1

InChIKey

RNJPRISSQBFKLF-VWLOTQADSA-N

Compound name

1-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-1-(2-phenylethyl)-3-propan-2-ylurea

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]+	532.28398	228.7
[M+Na]+	554.26592	225.5
[M-H]-	530.26942	237.1
[M+NH4]+	549.31052	234.6
[M+K]+	570.23986	224.3
[M+H-H2O]+	514.27396	218.9
[M+HCOO]-	576.27490	241.9
[M+CH3COO]-	590.29055	253.3
[M+Na-2H]-	552.25137	224.6
[M]+	531.27615	231.7
[M]-	531.27725	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.28398

228.7

[M+Na]+

554.26592

225.5

[M-H]-

530.26942

237.1

[M+NH4]+

549.31052

234.6

[M+K]+

570.23986

224.3

[M+H-H2O]+

514.27396

218.9

[M+HCOO]-

576.27490

241.9

[M+CH3COO]-

590.29055

253.3

[M+Na-2H]-

552.25137

224.6

[M]+

531.27615

231.7

[M]-

531.27725

231.7

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

Chembl121376

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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