PubChemLite - 3,12-bis(5-nitro-6-pyrrolidin-1-yl-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane (C28H42N12O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=C(C(=NC=N2)N3CC[N+]4(CC3)CC[N+]5(CCN(CC5)C6=NC=NC(=C6[N+](=O)[O-])N7CCCC7)CC4)[N+](=O)[O-]

InChI

InChI=1S/C28H42N12O4/c41-37(42)23-25(33-5-1-2-6-33)29-21-31-27(23)35-9-13-39(14-10-35)17-19-40(20-18-39)15-11-36(12-16-40)28-24(38(43)44)26(30-22-32-28)34-7-3-4-8-34/h21-22H,1-20H2/q+2

InChIKey

ZABJUTXMLDTXRW-UHFFFAOYSA-N

Compound name

3,12-bis(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]+	611.35248	233.9
[M+Na]+	633.33442	226.7
[M-H]-	609.33792	238.5
[M+NH4]+	628.37902	226.0
[M+K]+	649.30836	204.3
[M+H-H2O]+	593.34246	225.2
[M+HCOO]-	655.34340	229.6
[M+CH3COO]-	669.35905	232.5
[M+Na-2H]-	631.31987	239.0
[M]+	610.34465	211.6
[M]-	610.34575	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.35248

233.9

[M+Na]+

633.33442

226.7

[M-H]-

609.33792

238.5

[M+NH4]+

628.37902

226.0

[M+K]+

649.30836

204.3

[M+H-H2O]+

593.34246

225.2

[M+HCOO]-

655.34340

229.6

[M+CH3COO]-

669.35905

232.5

[M+Na-2H]-

631.31987

239.0

[M]+

610.34465

211.6

[M]-

610.34575

211.6

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

3,12-bis(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

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