PubChemLite - Chembl382521 (C34H41N3O7)

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)CC4CCCC4)O)CC5=CC=CC=C5)O

InChI

InChI=1S/C34H41N3O7/c1-43-31-17-25(12-14-28(31)38)20-35-27(16-23-8-4-3-5-9-23)30(40)22-36(33(41)19-24-10-6-7-11-24)37(34(35)42)21-26-13-15-29(39)32(18-26)44-2/h3-5,8-9,12-15,17-18,24,27,30,38-40H,6-7,10-11,16,19-22H2,1-2H3/t27-,30-/m1/s1

InChIKey

KCBXJPQHVFWUQX-POURPWNDSA-N

Compound name

(5R,6R)-5-benzyl-1-(2-cyclopentylacetyl)-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-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]+	604.30171	249.4
[M+Na]+	626.28365	249.7
[M-H]-	602.28715	257.7
[M+NH4]+	621.32825	246.6
[M+K]+	642.25759	250.0
[M+H-H2O]+	586.29169	236.2
[M+HCOO]-	648.29263	255.9
[M+CH3COO]-	662.30828	254.4
[M+Na-2H]-	624.26910	238.7
[M]+	603.29388	245.2
[M]-	603.29498	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.30171

249.4

[M+Na]+

626.28365

249.7

[M-H]-

602.28715

257.7

[M+NH4]+

621.32825

246.6

[M+K]+

642.25759

250.0

[M+H-H2O]+

586.29169

236.2

[M+HCOO]-

648.29263

255.9

[M+CH3COO]-

662.30828

254.4

[M+Na-2H]-

624.26910

238.7

[M]+

603.29388

245.2

[M]-

603.29498

245.2

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

Chembl382521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe