PubChemLite - Schembl12156745 (C28H35N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)N)O

InChI

InChI=1S/C28H35N3O4S/c1-20(2)18-31(36(34,35)24-15-13-23(29)14-16-24)19-27(32)26(17-22-10-5-4-6-11-22)30-28(33)25-12-8-7-9-21(25)3/h4-16,20,26-27,32H,17-19,29H2,1-3H3,(H,30,33)/t26-,27+/m0/s1

InChIKey

HBYWKSITZLPXFC-RRPNLBNLSA-N

Compound name

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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]+	510.24211	222.4
[M+Na]+	532.22405	221.8
[M-H]-	508.22755	229.6
[M+NH4]+	527.26865	226.6
[M+K]+	548.19799	218.2
[M+H-H2O]+	492.23209	211.9
[M+HCOO]-	554.23303	235.1
[M+CH3COO]-	568.24868	250.2
[M+Na-2H]-	530.20950	219.7
[M]+	509.23428	223.4
[M]-	509.23538	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.24211

222.4

[M+Na]+

532.22405

221.8

[M-H]-

508.22755

229.6

[M+NH4]+

527.26865

226.6

[M+K]+

548.19799

218.2

[M+H-H2O]+

492.23209

211.9

[M+HCOO]-

554.23303

235.1

[M+CH3COO]-

568.24868

250.2

[M+Na-2H]-

530.20950

219.7

[M]+

509.23428

223.4

[M]-

509.23538

223.4

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

Schembl12156745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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