PubChemLite - 56532-84-4 (C24H16ClN3O4)

Structural Information

Molecular Formula

SMILES

COCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=NC6=C(N5C4=O)C=CC(=C6)Cl)C1=O

InChI

InChI=1S/C24H16ClN3O4/c1-32-10-2-9-27-22(29)14-5-4-13-19-16(7-6-15(20(14)19)23(27)30)24(31)28-18-8-3-12(25)11-17(18)26-21(13)28/h3-8,11H,2,9-10H2,1H3

InChIKey

GPMPHSWMRHTAJI-UHFFFAOYSA-N

Compound name

6-chloro-17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

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]+	446.09023	206.7
[M+Na]+	468.07217	220.8
[M-H]-	444.07567	210.7
[M+NH4]+	463.11677	220.0
[M+K]+	484.04611	212.7
[M+H-H2O]+	428.08021	195.7
[M+HCOO]-	490.08115	216.8
[M+CH3COO]-	504.09680	216.1
[M+Na-2H]-	466.05762	211.4
[M]+	445.08240	219.2
[M]-	445.08350	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.09023

206.7

[M+Na]+

468.07217

220.8

[M-H]-

444.07567

210.7

[M+NH4]+

463.11677

220.0

[M+K]+

484.04611

212.7

[M+H-H2O]+

428.08021

195.7

[M+HCOO]-

490.08115

216.8

[M+CH3COO]-

504.09680

216.1

[M+Na-2H]-

466.05762

211.4

[M]+

445.08240

219.2

[M]-

445.08350

219.2

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

56532-84-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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