PubChemLite - Nsc664011 (C25H27N3O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C(=O)N(C(=O)C12CCN3CCC4=CC(=C(C=C4C3C2)OC)OC)C5=CC=CC=C5

InChI

InChI=1S/C25H27N3O5/c1-16(29)28-24(31)27(18-7-5-4-6-8-18)23(30)25(28)10-12-26-11-9-17-13-21(32-2)22(33-3)14-19(17)20(26)15-25/h4-8,13-14,20H,9-12,15H2,1-3H3

InChIKey

JAYCKXDLLPVWKA-UHFFFAOYSA-N

Compound name

1'-acetyl-9,10-dimethoxy-3'-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-imidazolidine]-2',4'-dione

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]+	450.20235	210.1
[M+Na]+	472.18429	216.8
[M-H]-	448.18779	215.9
[M+NH4]+	467.22889	220.4
[M+K]+	488.15823	211.7
[M+H-H2O]+	432.19233	198.5
[M+HCOO]-	494.19327	219.2
[M+CH3COO]-	508.20892	217.0
[M+Na-2H]-	470.16974	207.4
[M]+	449.19452	209.2
[M]-	449.19562	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.20235

210.1

[M+Na]+

472.18429

216.8

[M-H]-

448.18779

215.9

[M+NH4]+

467.22889

220.4

[M+K]+

488.15823

211.7

[M+H-H2O]+

432.19233

198.5

[M+HCOO]-

494.19327

219.2

[M+CH3COO]-

508.20892

217.0

[M+Na-2H]-

470.16974

207.4

[M]+

449.19452

209.2

[M]-

449.19562

209.2

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

Nsc664011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe