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	207.6
[M+Na]+	508.26830	208.0
[M-H]-	484.27180	203.3
[M+NH4]+	503.31290	214.9
[M+K]+	524.24224	200.4
[M+H-H2O]+	468.27634	191.6
[M+HCOO]-	530.27728	199.4
[M+CH3COO]-	544.29293	207.9
[M+Na-2H]-	506.25375	211.6
[M]+	485.27853	199.7
[M]-	485.27963	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.28636

207.6

[M+Na]+

508.26830

208.0

[M-H]-

484.27180

203.3

[M+NH4]+

503.31290

214.9

[M+K]+

524.24224

200.4

[M+H-H2O]+

468.27634

191.6

[M+HCOO]-

530.27728

199.4

[M+CH3COO]-

544.29293

207.9

[M+Na-2H]-

506.25375

211.6

[M]+

485.27853

199.7

[M]-

485.27963

199.7

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

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