PubChemLite - Chembl141046 (C28H34N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H34N2O5S/c1-21(2)19-30(36(33,34)25-16-14-24(35-3)15-17-25)20-27(31)26(18-22-10-6-4-7-11-22)29-28(32)23-12-8-5-9-13-23/h4-17,21,26-27,31H,18-20H2,1-3H3,(H,29,32)/t26-,27+/m0/s1

InChIKey

QJHLCFORMVYMNZ-RRPNLBNLSA-N

Compound name

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

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]+	511.22612	222.2
[M+Na]+	533.20806	221.4
[M-H]-	509.21156	229.7
[M+NH4]+	528.25266	226.5
[M+K]+	549.18200	218.6
[M+H-H2O]+	493.21610	211.6
[M+HCOO]-	555.21704	234.8
[M+CH3COO]-	569.23269	246.1
[M+Na-2H]-	531.19351	220.6
[M]+	510.21829	225.8
[M]-	510.21939	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.22612

222.2

[M+Na]+

533.20806

221.4

[M-H]-

509.21156

229.7

[M+NH4]+

528.25266

226.5

[M+K]+

549.18200

218.6

[M+H-H2O]+

493.21610

211.6

[M+HCOO]-

555.21704

234.8

[M+CH3COO]-

569.23269

246.1

[M+Na-2H]-

531.19351

220.6

[M]+

510.21829

225.8

[M]-

510.21939

225.8

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

Chembl141046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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