PubChemLite - Schembl11989392 (C28H35N3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=[N+](C=C2)[O-])O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C28H35N3O7S/c1-21(2)18-31(39(35,36)25-11-9-24(37-3)10-12-25)19-27(32)26(17-22-7-5-4-6-8-22)29-28(33)38-20-23-13-15-30(34)16-14-23/h4-16,21,26-27,32H,17-20H2,1-3H3,(H,29,33)/t26-,27+/m0/s1

InChIKey

BNSAZRXDRRSVIQ-RRPNLBNLSA-N

Compound name

(1-oxidopyridin-1-ium-4-yl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-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]+	558.22682	228.6
[M+Na]+	580.20876	226.0
[M-H]-	556.21226	233.5
[M+NH4]+	575.25336	228.3
[M+K]+	596.18270	218.8
[M+H-H2O]+	540.21680	221.5
[M+HCOO]-	602.21774	239.0
[M+CH3COO]-	616.23339	242.1
[M+Na-2H]-	578.19421	229.9
[M]+	557.21899	230.5
[M]-	557.22009	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.22682

228.6

[M+Na]+

580.20876

226.0

[M-H]-

556.21226

233.5

[M+NH4]+

575.25336

228.3

[M+K]+

596.18270

218.8

[M+H-H2O]+

540.21680

221.5

[M+HCOO]-

602.21774

239.0

[M+CH3COO]-

616.23339

242.1

[M+Na-2H]-

578.19421

229.9

[M]+

557.21899

230.5

[M]-

557.22009

230.5

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

Schembl11989392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe