PubChemLite - Chembl5223024 (C29H53N11O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(C(=N1)N2CC[N+]3(CC2)CC[N+]4(CCNCC4)CC3)[N+](=O)[O-])N5CC[N+]6(CC5)CC[N+]7(CCNCC7)CC6

InChI

InChI=1S/C29H53N11O2/c1-26-32-28(34-6-14-39(15-7-34)22-18-37(19-23-39)10-2-30-3-11-37)27(36(41)42)29(33-26)35-8-16-40(17-9-35)24-20-38(21-25-40)12-4-31-5-13-38/h30-31H,2-25H2,1H3/q+4

InChIKey

QPIBQIWRRXABKG-UHFFFAOYSA-N

Compound name

12-[6-(3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-12-yl)-2-methyl-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]+	588.44563	236.2
[M+Na]+	610.42757	228.8
[M-H]-	586.43107	233.9
[M+NH4]+	605.47217	229.7
[M+K]+	626.40151	201.3
[M+H-H2O]+	570.43561	224.2
[M+HCOO]-	632.43655	221.7
[M+CH3COO]-	646.45220	221.1
[M+Na-2H]-	608.41302	243.2
[M]+	587.43780	207.4
[M]-	587.43890	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.44563

236.2

[M+Na]+

610.42757

228.8

[M-H]-

586.43107

233.9

[M+NH4]+

605.47217

229.7

[M+K]+

626.40151

201.3

[M+H-H2O]+

570.43561

224.2

[M+HCOO]-

632.43655

221.7

[M+CH3COO]-

646.45220

221.1

[M+Na-2H]-

608.41302

243.2

[M]+

587.43780

207.4

[M]-

587.43890

207.4

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

Chembl5223024

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe