PubChemLite - Schembl12156760 (C28H33N3O7S)

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)OCO4

InChI

InChI=1S/C28H33N3O7S/c1-20(2)16-31(39(34,35)23-10-11-26-27(14-23)38-19-37-26)17-25(32)24(13-21-7-4-3-5-8-21)30-28(33)36-18-22-9-6-12-29-15-22/h3-12,14-15,20,24-25,32H,13,16-19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1

InChIKey

DHLASMKMQVHFNP-LOSJGSFVSA-N

Compound name

pyridin-3-ylmethyl N-[(2S,3R)-4-[1,3-benzodioxol-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]+	556.21118	229.3
[M+Na]+	578.19312	228.6
[M-H]-	554.19662	238.1
[M+NH4]+	573.23772	230.5
[M+K]+	594.16706	229.6
[M+H-H2O]+	538.20116	219.9
[M+HCOO]-	600.20210	238.8
[M+CH3COO]-	614.21775	251.4
[M+Na-2H]-	576.17857	229.9
[M]+	555.20335	235.6
[M]-	555.20445	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.21118

229.3

[M+Na]+

578.19312

228.6

[M-H]-

554.19662

238.1

[M+NH4]+

573.23772

230.5

[M+K]+

594.16706

229.6

[M+H-H2O]+

538.20116

219.9

[M+HCOO]-

600.20210

238.8

[M+CH3COO]-

614.21775

251.4

[M+Na-2H]-

576.17857

229.9

[M]+

555.20335

235.6

[M]-

555.20445

235.6

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

Schembl12156760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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