PubChemLite - Ci-1018 (C24H20N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C3C(=C1)C(=N[C@H](C(=O)N3CC2)NC(=O)C4=CC=NC=C4)C5=CC=CC=C5

InChI

InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1

InChIKey

KYFWUBJMTHVBIF-QFIPXVFZSA-N

Compound name

N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide

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]+	397.16591	200.0
[M+Na]+	419.14785	207.3
[M-H]-	395.15135	208.6
[M+NH4]+	414.19245	210.0
[M+K]+	435.12179	204.3
[M+H-H2O]+	379.15589	189.1
[M+HCOO]-	441.15683	216.0
[M+CH3COO]-	455.17248	208.3
[M+Na-2H]-	417.13330	201.8
[M]+	396.15808	197.8
[M]-	396.15918	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16591

200.0

[M+Na]+

419.14785

207.3

[M-H]-

395.15135

208.6

[M+NH4]+

414.19245

210.0

[M+K]+

435.12179

204.3

[M+H-H2O]+

379.15589

189.1

[M+HCOO]-

441.15683

216.0

[M+CH3COO]-

455.17248

208.3

[M+Na-2H]-

417.13330

201.8

[M]+

396.15808

197.8

[M]-

396.15918

197.8

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

Ci-1018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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