PubChemLite - Chembl192231 (C27H24N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC5=C(C=C4)C=C(C=C5)C(=O)O)C

InChI

InChI=1S/C27H24N4O4/c1-3-31-24-22(26(32)30(2)23-5-4-11-28-25(23)31)13-17(16-29-24)10-12-35-21-9-8-18-14-20(27(33)34)7-6-19(18)15-21/h4-9,11,13-16H,3,10,12H2,1-2H3,(H,33,34)

InChIKey

OHOITFWQLUWNNS-UHFFFAOYSA-N

Compound name

6-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalene-2-carboxylic acid

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]+	469.18703	219.4
[M+Na]+	491.16897	227.9
[M-H]-	467.17247	223.8
[M+NH4]+	486.21357	224.1
[M+K]+	507.14291	225.2
[M+H-H2O]+	451.17701	207.0
[M+HCOO]-	513.17795	229.5
[M+CH3COO]-	527.19360	225.5
[M+Na-2H]-	489.15442	221.6
[M]+	468.17920	220.5
[M]-	468.18030	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.18703

219.4

[M+Na]+

491.16897

227.9

[M-H]-

467.17247

223.8

[M+NH4]+

486.21357

224.1

[M+K]+

507.14291

225.2

[M+H-H2O]+

451.17701

207.0

[M+HCOO]-

513.17795

229.5

[M+CH3COO]-

527.19360

225.5

[M+Na-2H]-

489.15442

221.6

[M]+

468.17920

220.5

[M]-

468.18030

220.5

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

Chembl192231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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