PubChemLite - Schembl11989447 (C31H41N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C31H41N3O5S/c1-22(2)20-34(40(37,38)27-15-13-26(39-6)14-16-27)21-30(35)29(19-24-10-8-7-9-11-24)32-31(36)28-17-12-25(33(4)5)18-23(28)3/h7-18,22,29-30,35H,19-21H2,1-6H3,(H,32,36)/t29-,30+/m0/s1

InChIKey

YNKHBUMKXIGBPO-XZWHSSHBSA-N

Compound name

4-(dimethylamino)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-methylbenzamide

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]+	568.28398	237.6
[M+Na]+	590.26592	236.1
[M-H]-	566.26942	246.3
[M+NH4]+	585.31052	240.2
[M+K]+	606.23986	234.7
[M+H-H2O]+	550.27396	226.2
[M+HCOO]-	612.27490	250.3
[M+CH3COO]-	626.29055	265.4
[M+Na-2H]-	588.25137	233.6
[M]+	567.27615	243.4
[M]-	567.27725	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.28398

237.6

[M+Na]+

590.26592

236.1

[M-H]-

566.26942

246.3

[M+NH4]+

585.31052

240.2

[M+K]+

606.23986

234.7

[M+H-H2O]+

550.27396

226.2

[M+HCOO]-

612.27490

250.3

[M+CH3COO]-

626.29055

265.4

[M+Na-2H]-

588.25137

233.6

[M]+

567.27615

243.4

[M]-

567.27725

243.4

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

Schembl11989447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe