PubChemLite - 3,12-bis(6-methoxy-5-nitro-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane (C22H32N10O6)

Structural Information

Molecular Formula

SMILES

COC1=NC=NC(=C1[N+](=O)[O-])N2CC[N+]3(CC2)CC[N+]4(CCN(CC4)C5=C(C(=NC=N5)OC)[N+](=O)[O-])CC3

InChI

InChI=1S/C22H32N10O6/c1-37-21-17(29(33)34)19(23-15-25-21)27-3-7-31(8-4-27)11-13-32(14-12-31)9-5-28(6-10-32)20-18(30(35)36)22(38-2)26-16-24-20/h15-16H,3-14H2,1-2H3/q+2

InChIKey

ZKXSLVBVWMJVNT-UHFFFAOYSA-N

Compound name

3,12-bis(6-methoxy-5-nitropyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane

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]+	533.25788	220.5
[M+Na]+	555.23982	218.0
[M-H]-	531.24332	222.5
[M+NH4]+	550.28442	215.6
[M+K]+	571.21376	196.1
[M+H-H2O]+	515.24786	215.2
[M+HCOO]-	577.24880	221.8
[M+CH3COO]-	591.26445	221.2
[M+Na-2H]-	553.22527	233.8
[M]+	532.25005	205.4
[M]-	532.25115	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.25788

220.5

[M+Na]+

555.23982

218.0

[M-H]-

531.24332

222.5

[M+NH4]+

550.28442

215.6

[M+K]+

571.21376

196.1

[M+H-H2O]+

515.24786

215.2

[M+HCOO]-

577.24880

221.8

[M+CH3COO]-

591.26445

221.2

[M+Na-2H]-

553.22527

233.8

[M]+

532.25005

205.4

[M]-

532.25115

205.4

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

3,12-bis(6-methoxy-5-nitro-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe