PubChemLite - 2-amino-6-[12-(2-amino-6-hydroxy-5-nitro-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]-5-nitro-pyrimidin-4-ol (C20H30N12O6)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1C3=C(C(=O)NC(=N3)N)[N+](=O)[O-])CC[N+]4(CCN(CC4)C5=C(C(=O)NC(=N5)N)[N+](=O)[O-])CC2

InChI

InChI=1S/C20H28N12O6/c21-19-23-15(13(29(35)36)17(33)25-19)27-1-5-31(6-2-27)9-11-32(12-10-31)7-3-28(4-8-32)16-14(30(37)38)18(34)26-20(22)24-16/h1-12H2,(H4-2,21,22,23,24,25,26,33,34)/p+2

InChIKey

NJCALEHMRSPOPK-UHFFFAOYSA-P

Compound name

2-amino-4-[12-(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-5-nitro-1H-pyrimidin-6-one

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]+	535.24843	208.1
[M+Na]+	557.23037	206.5
[M-H]-	533.23387	208.7
[M+NH4]+	552.27497	202.1
[M+K]+	573.20431	182.4
[M+H-H2O]+	517.23841	206.0
[M+HCOO]-	579.23935	209.2
[M+CH3COO]-	593.25500	219.5
[M+Na-2H]-	555.21582	230.5
[M]+	534.24060	188.0
[M]-	534.24170	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.24843

208.1

[M+Na]+

557.23037

206.5

[M-H]-

533.23387

208.7

[M+NH4]+

552.27497

202.1

[M+K]+

573.20431

182.4

[M+H-H2O]+

517.23841

206.0

[M+HCOO]-

579.23935

209.2

[M+CH3COO]-

593.25500

219.5

[M+Na-2H]-

555.21582

230.5

[M]+

534.24060

188.0

[M]-

534.24170

188.0

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

2-amino-6-[12-(2-amino-6-hydroxy-5-nitro-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]-5-nitro-pyrimidin-4-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe