PubChemLite - Chembl311496 (C27H28N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2)CC3=CC4=C(C=C3)NN=C4)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C27H28N4O3/c32-25-23(14-18-7-3-1-4-8-18)29-27(34)31(17-20-11-12-22-21(13-20)16-28-30-22)24(26(25)33)15-19-9-5-2-6-10-19/h1-13,16,23-26,32-33H,14-15,17H2,(H,28,30)(H,29,34)/t23-,24-,25+,26+/m1/s1

InChIKey

RHDRKQCNNGBNHC-XPGKHFPBSA-N

Compound name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(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]+	457.22344	216.6
[M+Na]+	479.20538	222.0
[M-H]-	455.20888	221.6
[M+NH4]+	474.24998	219.2
[M+K]+	495.17932	216.9
[M+H-H2O]+	439.21342	204.3
[M+HCOO]-	501.21436	225.8
[M+CH3COO]-	515.23001	221.3
[M+Na-2H]-	477.19083	214.1
[M]+	456.21561	209.6
[M]-	456.21671	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22344

216.6

[M+Na]+

479.20538

222.0

[M-H]-

455.20888

221.6

[M+NH4]+

474.24998

219.2

[M+K]+

495.17932

216.9

[M+H-H2O]+

439.21342

204.3

[M+HCOO]-

501.21436

225.8

[M+CH3COO]-

515.23001

221.3

[M+Na-2H]-

477.19083

214.1

[M]+

456.21561

209.6

[M]-

456.21671

209.6

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

Chembl311496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe