PubChemLite - Chembl82422 (C34H35N5O3)

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)N)CC4=CC5=C(C=C4)NN=C5)CC6=CC=CC=C6)O)O

InChI

InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)/t30-,31-,32+,33+/m1/s1

InChIKey

QQBJVZITBVPJOA-FYZVQMPESA-N

Compound name

(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-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]+	562.28128	245.2
[M+Na]+	584.26322	249.8
[M-H]-	560.26672	253.8
[M+NH4]+	579.30782	243.7
[M+K]+	600.23716	244.7
[M+H-H2O]+	544.27126	231.1
[M+HCOO]-	606.27220	254.7
[M+CH3COO]-	620.28785	248.1
[M+Na-2H]-	582.24867	240.4
[M]+	561.27345	238.8
[M]-	561.27455	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.28128

245.2

[M+Na]+

584.26322

249.8

[M-H]-

560.26672

253.8

[M+NH4]+

579.30782

243.7

[M+K]+

600.23716

244.7

[M+H-H2O]+

544.27126

231.1

[M+HCOO]-

606.27220

254.7

[M+CH3COO]-

620.28785

248.1

[M+Na-2H]-

582.24867

240.4

[M]+

561.27345

238.8

[M]-

561.27455

238.8

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

Chembl82422

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe