PubChemLite - 303094-51-1 (C28H26ClN5O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2C3=C(C4=C(C=CC(=C4)Cl)OC3C5=CC(=C(C=C5)OC)OC)NC6=NC=NN26

InChI

InChI=1S/C28H26ClN5O3/c1-33(2)19-9-5-16(6-10-19)26-24-25(32-28-30-15-31-34(26)28)20-14-18(29)8-12-21(20)37-27(24)17-7-11-22(35-3)23(13-17)36-4/h5-15,26-27H,1-4H3,(H,30,31,32)

InChIKey

NRPQAMCDEXJYMR-UHFFFAOYSA-N

Compound name

4-[4-chloro-9-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline

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]+	516.17968	227.3
[M+Na]+	538.16162	236.1
[M-H]-	514.16512	234.9
[M+NH4]+	533.20622	231.5
[M+K]+	554.13556	229.5
[M+H-H2O]+	498.16966	213.6
[M+HCOO]-	560.17060	233.7
[M+CH3COO]-	574.18625	233.5
[M+Na-2H]-	536.14707	226.9
[M]+	515.17185	232.9
[M]-	515.17295	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.17968

227.3

[M+Na]+

538.16162

236.1

[M-H]-

514.16512

234.9

[M+NH4]+

533.20622

231.5

[M+K]+

554.13556

229.5

[M+H-H2O]+

498.16966

213.6

[M+HCOO]-

560.17060

233.7

[M+CH3COO]-

574.18625

233.5

[M+Na-2H]-

536.14707

226.9

[M]+

515.17185

232.9

[M]-

515.17295

232.9

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

303094-51-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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