Chembl36437 (C27H29N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O

InChI

InChI=1S/C27H29N5O2/c28-26-21-15-20(12-13-22(21)30-31-26)17-32-24(16-19-9-5-2-6-10-19)25(33)23(29-27(32)34)14-11-18-7-3-1-4-8-18/h1-10,12-13,15,23-25,33H,11,14,16-17H2,(H,29,34)(H3,28,30,31)/t23-,24-,25-/m1/s1

InChIKey

ZRCVYOLTPAJSLA-UBFVSLLYSA-N

Compound name

(4R,5R,6R)-1-[(3-amino-1H-indazol-5-yl)methyl]-6-benzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-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]+	456.239396	212.0
[M+Na]+	478.221338	217.5
[M-H]-	454.224844	216.1
[M+NH4]+	473.265943	214.7
[M+K]+	494.195278	206.8
[M+H-H2O]+	438.229380	199.3
[M+HCOO]-	500.230321	222.8
[M+CH3COO]-	514.245971	216.9
[M+Na-2H]-	476.206786	210.4
[M]+	455.23157142	206.4
[M]-	455.23266858	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.239396

212.0

[M+Na]+

478.221338

217.5

[M-H]-

454.224844

216.1

[M+NH4]+

473.265943

214.7

[M+K]+

494.195278

206.8

[M+H-H2O]+

438.229380

199.3

[M+HCOO]-

500.230321

222.8

[M+CH3COO]-

514.245971

216.9

[M+Na-2H]-

476.206786

210.4

[M]+

455.23157142

206.4

[M]-

455.23266858

206.4

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

Chembl36437

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe