PubChemLite - Schembl12156757 (C29H35N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C29H35N3O6S/c1-21(2)18-32(39(35,36)25-10-11-28-24(16-25)12-14-37-28)19-27(33)26(15-22-7-4-3-5-8-22)31-29(34)38-20-23-9-6-13-30-17-23/h3-11,13,16-17,21,26-27,33H,12,14-15,18-20H2,1-2H3,(H,31,34)/t26-,27+/m0/s1

InChIKey

JRPUUHRGGBFOHB-RRPNLBNLSA-N

Compound name

pyridin-3-ylmethyl N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

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]+	554.23198	229.6
[M+Na]+	576.21392	228.5
[M-H]-	552.21742	237.6
[M+NH4]+	571.25852	232.3
[M+K]+	592.18786	227.6
[M+H-H2O]+	536.22196	220.1
[M+HCOO]-	598.22290	239.4
[M+CH3COO]-	612.23855	251.4
[M+Na-2H]-	574.19937	229.1
[M]+	553.22415	234.4
[M]-	553.22525	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.23198

229.6

[M+Na]+

576.21392

228.5

[M-H]-

552.21742

237.6

[M+NH4]+

571.25852

232.3

[M+K]+

592.18786

227.6

[M+H-H2O]+

536.22196

220.1

[M+HCOO]-

598.22290

239.4

[M+CH3COO]-

612.23855

251.4

[M+Na-2H]-

574.19937

229.1

[M]+

553.22415

234.4

[M]-

553.22525

234.4

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

Schembl12156757

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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