PubChemLite - Bdbm9166 (C29H42N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(OCC2CCCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C29H42N2O7S/c1-29(2,3)38-28(33)30-26(19-22-11-7-5-8-12-22)27(32)20-31(37-21-23-13-9-6-10-14-23)39(34,35)25-17-15-24(36-4)16-18-25/h5,7-8,11-12,15-18,23,26-27,32H,6,9-10,13-14,19-21H2,1-4H3,(H,30,33)/t26-,27+/m0/s1

InChIKey

WKMWOKUOGDUGMA-RRPNLBNLSA-N

Compound name

tert-butyl N-[(2S,3R)-4-[cyclohexylmethoxy-(4-methoxyphenyl)sulfonylamino]-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]+	563.27858	230.2
[M+Na]+	585.26052	226.1
[M-H]-	561.26402	236.2
[M+NH4]+	580.30512	232.2
[M+K]+	601.23446	225.6
[M+H-H2O]+	545.26856	219.9
[M+HCOO]-	607.26950	238.2
[M+CH3COO]-	621.28515	252.8
[M+Na-2H]-	583.24597	229.4
[M]+	562.27075	232.8
[M]-	562.27185	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.27858

230.2

[M+Na]+

585.26052

226.1

[M-H]-

561.26402

236.2

[M+NH4]+

580.30512

232.2

[M+K]+

601.23446

225.6

[M+H-H2O]+

545.26856

219.9

[M+HCOO]-

607.26950

238.2

[M+CH3COO]-

621.28515

252.8

[M+Na-2H]-

583.24597

229.4

[M]+

562.27075

232.8

[M]-

562.27185

232.8

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

Bdbm9166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe