PubChemLite - (2z)-3-[12-((1z)-1-amino-2-cyano-2-nitrovinyl)-3,6,9,12-tetraazadispiro[5.2.5.2]hexadec-3-yl]-3-amino-2-nitroprop-2-enenitrile (C18H28N10O4)

Structural Information

Molecular Formula

SMILES

C1N(CC[N+]2(C1)CC[N+]3(CC2)CCN(CC3)/C(=C(\[N+](=O)[O-])/C#N)/N)/C(=C(\[N+](=O)[O-])/C#N)/N

InChI

InChI=1S/C18H28N10O4/c19-13-15(25(29)30)17(21)23-1-5-27(6-2-23)9-11-28(12-10-27)7-3-24(4-8-28)18(22)16(14-20)26(31)32/h1-12,21-22H2/q+2/b17-15-,18-16-

InChIKey

IMLPHFNTILNVBE-IQRFGFHNSA-N

Compound name

(Z)-3-amino-3-[12-[(Z)-1-amino-2-cyano-2-nitroethenyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-2-nitroprop-2-enenitrile

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]+	449.23678	200.2
[M+Na]+	471.21872	200.0
[M-H]-	447.22222	197.7
[M+NH4]+	466.26332	200.9
[M+K]+	487.19266	183.0
[M+H-H2O]+	431.22676	191.5
[M+HCOO]-	493.22770	198.9
[M+CH3COO]-	507.24335	228.9
[M+Na-2H]-	469.20417	202.1
[M]+	448.22895	177.8
[M]-	448.23005	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.23678

200.2

[M+Na]+

471.21872

200.0

[M-H]-

447.22222

197.7

[M+NH4]+

466.26332

200.9

[M+K]+

487.19266

183.0

[M+H-H2O]+

431.22676

191.5

[M+HCOO]-

493.22770

198.9

[M+CH3COO]-

507.24335

228.9

[M+Na-2H]-

469.20417

202.1

[M]+

448.22895

177.8

[M]-

448.23005

177.8

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

(2z)-3-[12-((1z)-1-amino-2-cyano-2-nitrovinyl)-3,6,9,12-tetraazadispiro[5.2.5.2]hexadec-3-yl]-3-amino-2-nitroprop-2-enenitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe