PubChemLite - 3-[[(5r,6r)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile (C32H30N4O6S)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](N(C(=O)N(N1S(=O)(=O)C2=CC=CC(=C2)C#N)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1

InChIKey

UYUWNNRWESUYOB-FIRIVFDPSA-N

Compound name

3-[[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile

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]+	599.19588	255.2
[M+Na]+	621.17782	260.3
[M-H]-	597.18132	260.1
[M+NH4]+	616.22242	250.9
[M+K]+	637.15176	257.3
[M+H-H2O]+	581.18586	236.7
[M+HCOO]-	643.18680	256.5
[M+CH3COO]-	657.20245	255.6
[M+Na-2H]-	619.16327	249.8
[M]+	598.18805	246.3
[M]-	598.18915	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.19588

255.2

[M+Na]+

621.17782

260.3

[M-H]-

597.18132

260.1

[M+NH4]+

616.22242

250.9

[M+K]+

637.15176

257.3

[M+H-H2O]+

581.18586

236.7

[M+HCOO]-

643.18680

256.5

[M+CH3COO]-

657.20245

255.6

[M+Na-2H]-

619.16327

249.8

[M]+

598.18805

246.3

[M]-

598.18915

246.3

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

3-[[(5r,6r)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe