PubChemLite - Nsc682758 (C30H29NO6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)C2CC3(CCC2(C4=CC=C(C=C4)OC)O)CC(=O)NC5=CC=CC=C5C3=O

InChI

InChI=1S/C30H29NO6/c1-36-21-11-7-19(8-12-21)27(33)24-17-29(15-16-30(24,35)20-9-13-22(37-2)14-10-20)18-26(32)31-25-6-4-3-5-23(25)28(29)34/h3-14,24,35H,15-18H2,1-2H3,(H,31,32)

InChIKey

AKNPFHIACHOPAR-UHFFFAOYSA-N

Compound name

1'-hydroxy-2'-(4-methoxybenzoyl)-1'-(4-methoxyphenyl)spiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-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]+	500.20678	224.5
[M+Na]+	522.18872	228.8
[M-H]-	498.19222	233.2
[M+NH4]+	517.23332	232.2
[M+K]+	538.16266	227.9
[M+H-H2O]+	482.19676	213.7
[M+HCOO]-	544.19770	234.1
[M+CH3COO]-	558.21335	229.9
[M+Na-2H]-	520.17417	223.4
[M]+	499.19895	218.9
[M]-	499.20005	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.20678

224.5

[M+Na]+

522.18872

228.8

[M-H]-

498.19222

233.2

[M+NH4]+

517.23332

232.2

[M+K]+

538.16266

227.9

[M+H-H2O]+

482.19676

213.7

[M+HCOO]-

544.19770

234.1

[M+CH3COO]-

558.21335

229.9

[M+Na-2H]-

520.17417

223.4

[M]+

499.19895

218.9

[M]-

499.20005

218.9

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

Nsc682758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe