PubChemLite - Chembl36725 (C27H34N2O2)

Structural Information

Molecular Formula

SMILES

C1CC1CN2[C@@H]([C@H]([C@H](N(C2=O)CC3CC3)CC4=CC=CC=C4)O)CCC5=CC=CC=C5

InChI

InChI=1S/C27H34N2O2/c30-26-24(16-15-20-7-3-1-4-8-20)28(18-22-11-12-22)27(31)29(19-23-13-14-23)25(26)17-21-9-5-2-6-10-21/h1-10,22-26,30H,11-19H2/t24-,25-,26-/m1/s1

InChIKey

DXCWLVDKAIRNLW-TWJOJJKGSA-N

Compound name

(4R,5R,6R)-4-benzyl-1,3-bis(cyclopropylmethyl)-5-hydroxy-6-(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]+	419.26930	206.9
[M+Na]+	441.25124	211.0
[M-H]-	417.25474	215.6
[M+NH4]+	436.29584	204.0
[M+K]+	457.22518	205.0
[M+H-H2O]+	401.25928	197.2
[M+HCOO]-	463.26022	219.8
[M+CH3COO]-	477.27587	211.3
[M+Na-2H]-	439.23669	202.7
[M]+	418.26147	207.4
[M]-	418.26257	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.26930

206.9

[M+Na]+

441.25124

211.0

[M-H]-

417.25474

215.6

[M+NH4]+

436.29584

204.0

[M+K]+

457.22518

205.0

[M+H-H2O]+

401.25928

197.2

[M+HCOO]-

463.26022

219.8

[M+CH3COO]-

477.27587

211.3

[M+Na-2H]-

439.23669

202.7

[M]+

418.26147

207.4

[M]-

418.26257

207.4

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

Chembl36725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe