PubChemLite - 5-amino-6-[12-(5-amino-6-hydroxy-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]pyrimidin-4-ol (C20H32N10O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30N10O2/c21-15-17(23-13-25-19(15)31)27-1-5-29(6-2-27)9-11-30(12-10-29)7-3-28(4-8-30)18-16(22)20(32)26-14-24-18/h13-14H,1-12,21-22H2/p+2

InChIKey

RRFVGBNBYUZGPZ-UHFFFAOYSA-P

Compound name

5-amino-4-[12-(5-amino-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]+	445.27825	207.2
[M+Na]+	467.26019	210.7
[M-H]-	443.26369	206.7
[M+NH4]+	462.30479	206.3
[M+K]+	483.23413	190.6
[M+H-H2O]+	427.26823	196.5
[M+HCOO]-	489.26917	207.2
[M+CH3COO]-	503.28482	214.4
[M+Na-2H]-	465.24564	214.8
[M]+	444.27042	188.8
[M]-	444.27152	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.27825

207.2

[M+Na]+

467.26019

210.7

[M-H]-

443.26369

206.7

[M+NH4]+

462.30479

206.3

[M+K]+

483.23413

190.6

[M+H-H2O]+

427.26823

196.5

[M+HCOO]-

489.26917

207.2

[M+CH3COO]-

503.28482

214.4

[M+Na-2H]-

465.24564

214.8

[M]+

444.27042

188.8

[M]-

444.27152

188.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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