PubChemLite - Schembl1054062 (C36H46N4O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CC(=O)N(C2=O)CC3=CC=CC=C3)O)S(=O)(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C36H46N4O7S/c1-25(2)21-38(48(45,46)30-18-16-29(47-5)17-19-30)23-32(41)31(20-27-12-8-6-9-13-27)37-35(43)34(26(3)4)40-24-33(42)39(36(40)44)22-28-14-10-7-11-15-28/h6-19,25-26,31-32,34,41H,20-24H2,1-5H3,(H,37,43)/t31-,32+,34-/m0/s1

InChIKey

LYCCHGXDSIPYHD-MVIDNBQJSA-N

Compound name

(2S)-2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

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]+	679.31598	255.6
[M+Na]+	701.29792	251.4
[M-H]-	677.30142	263.5
[M+NH4]+	696.34252	251.7
[M+K]+	717.27186	250.4
[M+H-H2O]+	661.30596	244.9
[M+HCOO]-	723.30690	261.1
[M+CH3COO]-	737.32255	278.7
[M+Na-2H]-	699.28337	248.0
[M]+	678.30815	260.0
[M]-	678.30925	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.31598

255.6

[M+Na]+

701.29792

251.4

[M-H]-

677.30142

263.5

[M+NH4]+

696.34252

251.7

[M+K]+

717.27186

250.4

[M+H-H2O]+

661.30596

244.9

[M+HCOO]-

723.30690

261.1

[M+CH3COO]-

737.32255

278.7

[M+Na-2H]-

699.28337

248.0

[M]+

678.30815

260.0

[M]-

678.30925

260.0

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

Schembl1054062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe