Chembl433136 (C34H34N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)O)CC4=CC5=C(C=C4)NN=C5)CC6=CC=CC=C6)O)O

InChI

InChI=1S/C34H34N4O4/c39-28-13-7-12-25(17-28)21-37-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)38(34(37)42)22-26-14-15-29-27(16-26)20-35-36-29/h1-17,20,30-33,39-41H,18-19,21-22H2,(H,35,36)/t30-,31-,32+,33+/m1/s1

InChIKey

HMBROJULWCDLQT-FYZVQMPESA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[(3-hydroxyphenyl)methyl]-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-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]+	563.265276	244.6
[M+Na]+	585.247218	249.2
[M-H]-	561.250724	252.4
[M+NH4]+	580.291823	242.8
[M+K]+	601.221158	244.3
[M+H-H2O]+	545.255260	230.9
[M+HCOO]-	607.256201	252.3
[M+CH3COO]-	621.271851	247.4
[M+Na-2H]-	583.232666	239.5
[M]+	562.25745142	239.1
[M]-	562.25854858	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.265276

244.6

[M+Na]+

585.247218

249.2

[M-H]-

561.250724

252.4

[M+NH4]+

580.291823

242.8

[M+K]+

601.221158

244.3

[M+H-H2O]+

545.255260

230.9

[M+HCOO]-

607.256201

252.3

[M+CH3COO]-

621.271851

247.4

[M+Na-2H]-

583.232666

239.5

[M]+

562.25745142

239.1

[M]-

562.25854858

239.1

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

Chembl433136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe