PubChemLite - 69628-28-0 (C29H35N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4)CC56CC7CC(C5)CC(C7)C6

InChI

InChI=1S/C29H35N5O2/c35-26(34-25-6-2-1-4-23(25)28(36)31-24-5-3-7-30-27(24)34)18-32-8-10-33(11-9-32)19-29-15-20-12-21(16-29)14-22(13-20)17-29/h1-7,20-22H,8-19H2,(H,31,36)

InChIKey

ZSJOFGUBPPARFG-UHFFFAOYSA-N

Compound name

11-[2-[4-(1-adamantylmethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-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]+	486.28636	211.8
[M+Na]+	508.26830	220.9
[M+NH4]+	503.31290	220.1
[M+K]+	524.24224	212.0
[M-H]-	484.27180	211.5
[M+Na-2H]-	506.25375	208.3
[M]+	485.27853	213.0
[M]-	485.27963	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.28636

211.8

[M+Na]+

508.26830

220.9

[M+NH4]+

503.31290

220.1

[M+K]+

524.24224

212.0

[M-H]-

484.27180

211.5

[M+Na-2H]-

506.25375

208.3

[M]+

485.27853

213.0

[M]-

485.27963

213.0

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

69628-28-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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