PubChemLite - Chembl316072 (C23H25N3O4)

Structural Information

Molecular Formula

SMILES

CC1(O[C@H]2[C@H]3[C@H](C(=NO3)C4N[C@H]([C@@H](N4)C5=CC=CC=C5)C6=CC=CC=C6)O[C@H]2O1)C

InChI

InChI=1S/C23H25N3O4/c1-23(2)28-20-19-18(27-22(20)29-23)17(26-30-19)21-24-15(13-9-5-3-6-10-13)16(25-21)14-11-7-4-8-12-14/h3-12,15-16,18-22,24-25H,1-2H3/t15-,16-,18-,19+,20-,22-/m0/s1

InChIKey

KNRVACSFPRQBBV-GBIQTEOSSA-N

Compound name

(1S,2R,6S,8S)-5-[(4S,5S)-4,5-diphenylimidazolidin-2-yl]-10,10-dimethyl-3,7,9,11-tetraoxa-4-azatricyclo[6.3.0.02,6]undec-4-ene

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]+	408.19178	189.2
[M+Na]+	430.17372	196.3
[M-H]-	406.17722	200.9
[M+NH4]+	425.21832	199.8
[M+K]+	446.14766	195.1
[M+H-H2O]+	390.18176	184.9
[M+HCOO]-	452.18270	199.0
[M+CH3COO]-	466.19835	198.5
[M+Na-2H]-	428.15917	182.9
[M]+	407.18395	189.2
[M]-	407.18505	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.19178

189.2

[M+Na]+

430.17372

196.3

[M-H]-

406.17722

200.9

[M+NH4]+

425.21832

199.8

[M+K]+

446.14766

195.1

[M+H-H2O]+

390.18176

184.9

[M+HCOO]-

452.18270

199.0

[M+CH3COO]-

466.19835

198.5

[M+Na-2H]-

428.15917

182.9

[M]+

407.18395

189.2

[M]-

407.18505

189.2

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

Chembl316072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe