PubChemLite - Schembl14517213 (C27H40N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)N3CCN(CC3)C

InChI

InChI=1S/C27H40N4O5S/c1-22(2)19-31(37(34,35)30-16-14-29(3)15-17-30)20-26(32)25(18-23-10-6-4-7-11-23)28-27(33)36-21-24-12-8-5-9-13-24/h4-13,22,25-26,32H,14-21H2,1-3H3,(H,28,33)/t25-,26+/m0/s1

InChIKey

NQWYQPVSUMNUOH-IZZNHLLZSA-N

Compound name

benzyl N-[(2S,3R)-3-hydroxy-4-[(4-methylpiperazin-1-yl)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]+	533.27918	223.3
[M+Na]+	555.26112	220.1
[M-H]-	531.26462	227.3
[M+NH4]+	550.30572	224.0
[M+K]+	571.23506	217.6
[M+H-H2O]+	515.26916	212.1
[M+HCOO]-	577.27010	229.7
[M+CH3COO]-	591.28575	249.0
[M+Na-2H]-	553.24657	220.8
[M]+	532.27135	223.5
[M]-	532.27245	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.27918

223.3

[M+Na]+

555.26112

220.1

[M-H]-

531.26462

227.3

[M+NH4]+

550.30572

224.0

[M+K]+

571.23506

217.6

[M+H-H2O]+

515.26916

212.1

[M+HCOO]-

577.27010

229.7

[M+CH3COO]-

591.28575

249.0

[M+Na-2H]-

553.24657

220.8

[M]+

532.27135

223.5

[M]-

532.27245

223.5

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

Schembl14517213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe