PubChemLite - 6-[12-(6-hydroxy-2-methyl-5-nitro-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]-2-methyl-5-nitro-pyrimidin-4-ol (C22H32N10O6)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(C(=O)N1)[N+](=O)[O-])N2CC[N+]3(CC2)CC[N+]4(CCN(CC4)C5=C(C(=O)NC(=N5)C)[N+](=O)[O-])CC3

InChI

InChI=1S/C22H30N10O6/c1-15-23-19(17(29(35)36)21(33)25-15)27-3-7-31(8-4-27)11-13-32(14-12-31)9-5-28(6-10-32)20-18(30(37)38)22(34)26-16(2)24-20/h3-14H2,1-2H3/p+2

InChIKey

BTYZAGHLPCGMEV-UHFFFAOYSA-P

Compound name

2-methyl-4-[12-(2-methyl-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]+	533.25788	220.8
[M+Na]+	555.23982	219.8
[M-H]-	531.24332	221.5
[M+NH4]+	550.28442	215.4
[M+K]+	571.21376	195.5
[M+H-H2O]+	515.24786	217.3
[M+HCOO]-	577.24880	220.0
[M+CH3COO]-	591.26445	217.0
[M+Na-2H]-	553.22527	233.0
[M]+	532.25005	202.9
[M]-	532.25115	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.25788

220.8

[M+Na]+

555.23982

219.8

[M-H]-

531.24332

221.5

[M+NH4]+

550.28442

215.4

[M+K]+

571.21376

195.5

[M+H-H2O]+

515.24786

217.3

[M+HCOO]-

577.24880

220.0

[M+CH3COO]-

591.26445

217.0

[M+Na-2H]-

553.22527

233.0

[M]+

532.25005

202.9

[M]-

532.25115

202.9

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe