PubChemLite - 6-[12-(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 (C20H28N10O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26N10O6/c31-19-15(27(33)34)17(21-13-23-19)25-1-5-29(6-2-25)9-11-30(12-10-29)7-3-26(4-8-30)18-16(28(35)36)20(32)24-14-22-18/h13-14H,1-12H2/p+2

InChIKey

FLFFLIPURVSXPH-UHFFFAOYSA-P

Compound name

5-nitro-4-[12-(5-nitro-6-oxo-1H-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-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]+	505.22661	211.2
[M+Na]+	527.20855	209.4
[M-H]-	503.21205	211.6
[M+NH4]+	522.25315	206.2
[M+K]+	543.18249	185.5
[M+H-H2O]+	487.21659	207.4
[M+HCOO]-	549.21753	211.1
[M+CH3COO]-	563.23318	210.1
[M+Na-2H]-	525.19400	225.2
[M]+	504.21878	192.0
[M]-	504.21988	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.22661

211.2

[M+Na]+

527.20855

209.4

[M-H]-

503.21205

211.6

[M+NH4]+

522.25315

206.2

[M+K]+

543.18249

185.5

[M+H-H2O]+

487.21659

207.4

[M+HCOO]-

549.21753

211.1

[M+CH3COO]-

563.23318

210.1

[M+Na-2H]-

525.19400

225.2

[M]+

504.21878

192.0

[M]-

504.21988

192.0

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

6-[12-(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