PubChemLite - 4-[12-(4-cyano-2-nitro-phenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]-3-nitro-benzonitrile (C26H30N8O4)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1C3=C(C=C(C=C3)C#N)[N+](=O)[O-])CC[N+]4(CCN(CC4)C5=C(C=C(C=C5)C#N)[N+](=O)[O-])CC2

InChI

InChI=1S/C26H30N8O4/c27-19-21-1-3-23(25(17-21)31(35)36)29-5-9-33(10-6-29)13-15-34(16-14-33)11-7-30(8-12-34)24-4-2-22(20-28)18-26(24)32(37)38/h1-4,17-18H,5-16H2/q+2

InChIKey

VUNBEENMKBFROW-UHFFFAOYSA-N

Compound name

4-[12-(4-cyano-2-nitrophenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-nitrobenzonitrile

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]+	519.24628	221.9
[M+Na]+	541.22822	224.4
[M-H]-	517.23172	222.2
[M+NH4]+	536.27282	221.0
[M+K]+	557.20216	201.9
[M+H-H2O]+	501.23626	209.3
[M+HCOO]-	563.23720	221.0
[M+CH3COO]-	577.25285	237.5
[M+Na-2H]-	539.21367	223.6
[M]+	518.23845	202.3
[M]-	518.23955	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.24628

221.9

[M+Na]+

541.22822

224.4

[M-H]-

517.23172

222.2

[M+NH4]+

536.27282

221.0

[M+K]+

557.20216

201.9

[M+H-H2O]+

501.23626

209.3

[M+HCOO]-

563.23720

221.0

[M+CH3COO]-

577.25285

237.5

[M+Na-2H]-

539.21367

223.6

[M]+

518.23845

202.3

[M]-

518.23955

202.3

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

4-[12-(4-cyano-2-nitro-phenyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]-3-nitro-benzonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe