PubChemLite - 3,12-bis(2-methyl-5-nitro-6-pyrrolidin-1-yl-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane (C30H46N12O4)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(C(=N1)N2CC[N+]3(CC2)CC[N+]4(CCN(CC4)C5=NC(=NC(=C5[N+](=O)[O-])N6CCCC6)C)CC3)[N+](=O)[O-])N7CCCC7

InChI

InChI=1S/C30H46N12O4/c1-23-31-27(35-7-3-4-8-35)25(39(43)44)29(33-23)37-11-15-41(16-12-37)19-21-42(22-20-41)17-13-38(14-18-42)30-26(40(45)46)28(32-24(2)34-30)36-9-5-6-10-36/h3-22H2,1-2H3/q+2

InChIKey

WOICWWGXUMWHOI-UHFFFAOYSA-N

Compound name

3,12-bis(2-methyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-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]+	639.38378	243.8
[M+Na]+	661.36572	237.3
[M-H]-	637.36922	248.7
[M+NH4]+	656.41032	235.4
[M+K]+	677.33966	214.4
[M+H-H2O]+	621.37376	235.5
[M+HCOO]-	683.37470	238.8
[M+CH3COO]-	697.39035	238.9
[M+Na-2H]-	659.35117	247.2
[M]+	638.37595	222.6
[M]-	638.37705	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.38378

243.8

[M+Na]+

661.36572

237.3

[M-H]-

637.36922

248.7

[M+NH4]+

656.41032

235.4

[M+K]+

677.33966

214.4

[M+H-H2O]+

621.37376

235.5

[M+HCOO]-

683.37470

238.8

[M+CH3COO]-

697.39035

238.9

[M+Na-2H]-

659.35117

247.2

[M]+

638.37595

222.6

[M]-

638.37705

222.6

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

3,12-bis(2-methyl-5-nitro-6-pyrrolidin-1-yl-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