CID 493206

2-amino-5-({12-[(2-amino-3-nitro-7-oxo(4,8-dihydropyrazolo[1,5-a]pyrimidin-5-yl))methyl]-3,6,9,12-tetraazadispiro[5.2.5.2]hexadec-3-yl}methyl)-3-nitro-4,8-dihydropyrazolo[1,5-a]pyrimidin-7-one

Structural Information

Molecular Formula
C26H36N14O6
SMILES
C1C[N+]2(CCN1CC3=CC(=O)N4C(=N3)C(=C(N4)N)[N+](=O)[O-])CC[N+]5(CCN(CC5)CC6=CC(=O)N7C(=N6)C(=C(N7)N)[N+](=O)[O-])CC2
InChI
InChI=1S/C26H34N14O6/c27-23-21(37(43)44)25-29-17(13-19(41)35(25)31-23)15-33-1-5-39(6-2-33)9-11-40(12-10-39)7-3-34(4-8-40)16-18-14-20(42)36-26(30-18)22(38(45)46)24(28)32-36/h13-14H,1-12,15-16H2,(H4-2,27,28,29,30,31,32,41,42)/p+2
InChIKey
QIVFAPDEHMRVJQ-UHFFFAOYSA-P
Compound name
2-amino-5-[[12-[(2-amino-3-nitro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]methyl]-3-nitro-1H-pyrazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.29425 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.30153 214.1
[M+Na]+ 663.28347 222.5
[M-H]- 639.28697 203.3
[M+NH4]+ 658.32807 217.5
[M+K]+ 679.25741 214.4
[M+H-H2O]+ 623.29151 201.9
[M+HCOO]- 685.29245 219.4
[M+CH3COO]- 699.30810 237.5
[M+Na-2H]- 661.26892 228.7
[M]+ 640.29370 270.9
[M]- 640.29480 270.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.