PubChemLite - Schembl12604550 (C28H51N11O2)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CCN1)CC[N+]3(CCN(CC3)C4=C(C(=NC=N4)N5CC[N+]6(CC5)CC[N+]7(CCNCC7)CC6)[N+](=O)[O-])CC2

InChI

InChI=1S/C28H51N11O2/c40-35(41)26-27(33-5-13-38(14-6-33)21-17-36(18-22-38)9-1-29-2-10-36)31-25-32-28(26)34-7-15-39(16-8-34)23-19-37(20-24-39)11-3-30-4-12-37/h25,29-30H,1-24H2/q+4

InChIKey

FCBNBAUJWLKLSE-UHFFFAOYSA-N

Compound name

12-[6-(3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-12-yl)-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]+	574.42998	232.1
[M+Na]+	596.41192	224.3
[M-H]-	572.41542	229.7
[M+NH4]+	591.45652	225.8
[M+K]+	612.38586	197.1
[M+H-H2O]+	556.41996	219.8
[M+HCOO]-	618.42090	217.9
[M+CH3COO]-	632.43655	218.2
[M+Na-2H]-	594.39737	239.7
[M]+	573.42215	202.8
[M]-	573.42325	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.42998

232.1

[M+Na]+

596.41192

224.3

[M-H]-

572.41542

229.7

[M+NH4]+

591.45652

225.8

[M+K]+

612.38586

197.1

[M+H-H2O]+

556.41996

219.8

[M+HCOO]-

618.42090

217.9

[M+CH3COO]-

632.43655

218.2

[M+Na-2H]-

594.39737

239.7

[M]+

573.42215

202.8

[M]-

573.42325

202.8

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

Schembl12604550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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