PubChemLite - 663-467-5 (C27H21N3O3)

Structural Information

Molecular Formula

SMILES

CC1(C2C(C3N1N=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=CC=C5)C(=O)C6=CC=CC=C6

InChI

InChI=1S/C27H21N3O3/c1-27(24(31)17-10-4-2-5-11-17)22-21(23-20-15-9-8-12-18(20)16-28-30(23)27)25(32)29(26(22)33)19-13-6-3-7-14-19/h2-16,21-23H,1H3

InChIKey

CBDNGZBGXXDVRS-UHFFFAOYSA-N

Compound name

11-benzoyl-11-methyl-14-phenyl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

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]+	436.16558	206.9
[M+Na]+	458.14752	215.6
[M-H]-	434.15102	215.8
[M+NH4]+	453.19212	219.8
[M+K]+	474.12146	207.8
[M+H-H2O]+	418.15556	195.2
[M+HCOO]-	480.15650	220.0
[M+CH3COO]-	494.17215	215.2
[M+Na-2H]-	456.13297	204.6
[M]+	435.15775	206.5
[M]-	435.15885	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.16558

206.9

[M+Na]+

458.14752

215.6

[M-H]-

434.15102

215.8

[M+NH4]+

453.19212

219.8

[M+K]+

474.12146

207.8

[M+H-H2O]+

418.15556

195.2

[M+HCOO]-

480.15650

220.0

[M+CH3COO]-

494.17215

215.2

[M+Na-2H]-

456.13297

204.6

[M]+

435.15775

206.5

[M]-

435.15885

206.5

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

663-467-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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