PubChemLite - Zaldaride (C26H28N4O2)

Structural Information

Molecular Formula

SMILES

CC1(C2=CC=CN2C3=CC=CC=C3CO1)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O

InChI

InChI=1S/C26H28N4O2/c1-26(24-11-6-14-29(24)22-9-4-2-7-19(22)17-32-26)18-28-15-12-20(13-16-28)30-23-10-5-3-8-21(23)27-25(30)31/h2-11,14,20H,12-13,15-18H2,1H3,(H,27,31)

InChIKey

HTGCJAAPDHZCHL-UHFFFAOYSA-N

Compound name

3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-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]+	429.22850	206.8
[M+Na]+	451.21044	215.5
[M-H]-	427.21394	215.2
[M+NH4]+	446.25504	216.9
[M+K]+	467.18438	210.0
[M+H-H2O]+	411.21848	194.8
[M+HCOO]-	473.21942	217.5
[M+CH3COO]-	487.23507	214.2
[M+Na-2H]-	449.19589	205.7
[M]+	428.22067	203.2
[M]-	428.22177	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.22850

206.8

[M+Na]+

451.21044

215.5

[M-H]-

427.21394

215.2

[M+NH4]+

446.25504

216.9

[M+K]+

467.18438

210.0

[M+H-H2O]+

411.21848

194.8

[M+HCOO]-

473.21942

217.5

[M+CH3COO]-

487.23507

214.2

[M+Na-2H]-

449.19589

205.7

[M]+

428.22067

203.2

[M]-

428.22177

203.2

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

Zaldaride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe