PubChemLite - Chembl372300 (C35H37N3O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)COC4=CC=CC=C4)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C35H37N3O8/c1-44-32-18-25(13-15-29(32)39)20-36-28(17-24-9-5-3-6-10-24)31(41)22-37(34(42)23-46-27-11-7-4-8-12-27)38(35(36)43)21-26-14-16-30(40)33(19-26)45-2/h3-16,18-19,28,31,39-41H,17,20-23H2,1-2H3/t28-,31-/m1/s1

InChIKey

ZZFZWDFBKMBXCQ-GRKNLSHJSA-N

Compound name

(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenoxyacetyl)-1,2,4-triazepan-3-one

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]+	628.26534	255.7
[M+Na]+	650.24728	257.2
[M-H]-	626.25078	263.9
[M+NH4]+	645.29188	250.0
[M+K]+	666.22122	259.0
[M+H-H2O]+	610.25532	240.8
[M+HCOO]-	672.25626	263.5
[M+CH3COO]-	686.27191	258.7
[M+Na-2H]-	648.23273	249.1
[M]+	627.25751	254.5
[M]-	627.25861	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.26534

255.7

[M+Na]+

650.24728

257.2

[M-H]-

626.25078

263.9

[M+NH4]+

645.29188

250.0

[M+K]+

666.22122

259.0

[M+H-H2O]+

610.25532

240.8

[M+HCOO]-

672.25626

263.5

[M+CH3COO]-

686.27191

258.7

[M+Na-2H]-

648.23273

249.1

[M]+

627.25751

254.5

[M]-

627.25861

254.5

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

Chembl372300

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe