PubChemLite - 1-oxido-7-[3-(3-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-3-ium-7-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-12-yl]-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium (C20H26N12O4)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1C3=NC=NC4=[N+](ON=C34)[O-])CC[N+]5(CCN(CC5)C6=NC=NC7=NO[N+](=C76)[O-])CC2

InChI

InChI=1S/C20H26N12O4/c33-29-16-17(26-36-29)21-13-24-20(16)28-3-7-32(8-4-28)11-9-31(10-12-32)5-1-27(2-6-31)18-15-19(23-14-22-18)30(34)35-25-15/h13-14H,1-12H2/q+2

InChIKey

ADULHALUIULKNZ-UHFFFAOYSA-N

Compound name

1-oxido-7-[3-(3-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-3-ium-7-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-12-yl]-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium

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]+	499.22728	212.1
[M+Na]+	521.20922	214.8
[M-H]-	497.21272	213.2
[M+NH4]+	516.25382	206.5
[M+K]+	537.18316	192.1
[M+H-H2O]+	481.21726	204.5
[M+HCOO]-	543.21820	208.1
[M+CH3COO]-	557.23385	211.6
[M+Na-2H]-	519.19467	222.0
[M]+	498.21945	198.6
[M]-	498.22055	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.22728

212.1

[M+Na]+

521.20922

214.8

[M-H]-

497.21272

213.2

[M+NH4]+

516.25382

206.5

[M+K]+

537.18316

192.1

[M+H-H2O]+

481.21726

204.5

[M+HCOO]-

543.21820

208.1

[M+CH3COO]-

557.23385

211.6

[M+Na-2H]-

519.19467

222.0

[M]+

498.21945

198.6

[M]-

498.22055

198.6

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

1-oxido-7-[3-(3-oxido-[1,2,5]oxadiazolo[3,4-d]pyrimidin-3-ium-7-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-12-yl]-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe