PubChemLite - Schembl11989389 (C34H45N3O7S)

Structural Information

Molecular Formula

SMILES

C[C@H](CNC(=O)OCC1=CC=C(C=C1)OC)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CCC(C)C)S(=O)(=O)C3=CC=CC=C3)O

InChI

InChI=1S/C34H45N3O7S/c1-25(2)19-20-37(45(41,42)30-13-9-6-10-14-30)23-32(38)31(21-27-11-7-5-8-12-27)36-33(39)26(3)22-35-34(40)44-24-28-15-17-29(43-4)18-16-28/h5-18,25-26,31-32,38H,19-24H2,1-4H3,(H,35,40)(H,36,39)/t26-,31+,32-/m1/s1

InChIKey

LVGBEKGPWYILJF-WHODAWOQSA-N

Compound name

(4-methoxyphenyl)methyl N-[(2R)-3-[[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-methyl-3-oxopropyl]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]+	640.30513	251.9
[M+Na]+	662.28707	246.2
[M-H]-	638.29057	257.8
[M+NH4]+	657.33167	250.0
[M+K]+	678.26101	245.6
[M+H-H2O]+	622.29511	240.1
[M+HCOO]-	684.29605	261.9
[M+CH3COO]-	698.31170	272.0
[M+Na-2H]-	660.27252	247.9
[M]+	639.29730	257.3
[M]-	639.29840	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.30513

251.9

[M+Na]+

662.28707

246.2

[M-H]-

638.29057

257.8

[M+NH4]+

657.33167

250.0

[M+K]+

678.26101

245.6

[M+H-H2O]+

622.29511

240.1

[M+HCOO]-

684.29605

261.9

[M+CH3COO]-

698.31170

272.0

[M+Na-2H]-

660.27252

247.9

[M]+

639.29730

257.3

[M]-

639.29840

257.3

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

Schembl11989389

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe