Chembl37472 (C27H28N4O2)

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=C4)CC5=CC=CC=C5)O

InChI

InChI=1S/C27H28N4O2/c32-26-24(14-11-19-7-3-1-4-8-19)29-27(33)31(25(26)16-20-9-5-2-6-10-20)18-21-12-13-23-22(15-21)17-28-30-23/h1-10,12-13,15,17,24-26,32H,11,14,16,18H2,(H,28,30)(H,29,33)/t24-,25-,26-/m1/s1

InChIKey

CAYCFGZWKLCWDQ-TWJOJJKGSA-N

Compound name

(4R,5R,6R)-6-benzyl-5-hydroxy-1-(1H-indazol-5-ylmethyl)-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]+	441.228496	209.1
[M+Na]+	463.210438	214.6
[M-H]-	439.213944	213.1
[M+NH4]+	458.255043	212.7
[M+K]+	479.184378	203.9
[M+H-H2O]+	423.218480	196.1
[M+HCOO]-	485.219421	219.4
[M+CH3COO]-	499.235071	214.3
[M+Na-2H]-	461.195886	208.0
[M]+	440.22067142	204.4
[M]-	440.22176858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.228496

209.1

[M+Na]+

463.210438

214.6

[M-H]-

439.213944

213.1

[M+NH4]+

458.255043

212.7

[M+K]+

479.184378

203.9

[M+H-H2O]+

423.218480

196.1

[M+HCOO]-

485.219421

219.4

[M+CH3COO]-

499.235071

214.3

[M+Na-2H]-

461.195886

208.0

[M]+

440.22067142

204.4

[M]-

440.22176858

204.4

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

Chembl37472

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe