PubChemLite - Dtxsid6070011 (C27H28N8O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N)NCCO)NCCCOCCOC3=CC=CC=C3)C#N

InChI

InChI=1S/C27H28N8O5/c1-19-23(18-29)26(30-10-5-13-39-14-15-40-22-6-3-2-4-7-22)32-27(31-11-12-36)25(19)34-33-24-9-8-21(35(37)38)16-20(24)17-28/h2-4,6-9,16,36H,5,10-15H2,1H3,(H2,30,31,32)

InChIKey

BIDDYYRWQMXLEP-UHFFFAOYSA-N

Compound name

5-[(2-cyano-4-nitrophenyl)diazenyl]-6-(2-hydroxyethylamino)-4-methyl-2-[3-(2-phenoxyethoxy)propylamino]pyridine-3-carbonitrile

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]+	545.22554	225.3
[M+Na]+	567.20748	228.9
[M-H]-	543.21098	228.0
[M+NH4]+	562.25208	224.9
[M+K]+	583.18142	221.9
[M+H-H2O]+	527.21552	207.4
[M+HCOO]-	589.21646	237.6
[M+CH3COO]-	603.23211	262.3
[M+Na-2H]-	565.19293	224.6
[M]+	544.21771	217.7
[M]-	544.21881	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.22554

225.3

[M+Na]+

567.20748

228.9

[M-H]-

543.21098

228.0

[M+NH4]+

562.25208

224.9

[M+K]+

583.18142

221.9

[M+H-H2O]+

527.21552

207.4

[M+HCOO]-

589.21646

237.6

[M+CH3COO]-

603.23211

262.3

[M+Na-2H]-

565.19293

224.6

[M]+

544.21771

217.7

[M]-

544.21881

217.7

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

Dtxsid6070011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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