CID 258296

Nsc87087

Structural Information

Molecular Formula
C22H38N7O3P
SMILES
C1CCC(CC1)NC2=NC(=NC=C2[N+](=O)[O-])NP(=O)(NC3CCCCC3)NC4CCCCC4
InChI
InChI=1S/C22H38N7O3P/c30-29(31)20-16-23-22(25-21(20)24-17-10-4-1-5-11-17)28-33(32,26-18-12-6-2-7-13-18)27-19-14-8-3-9-15-19/h16-19H,1-15H2,(H4,23,24,25,26,27,28,32)
InChIKey
ZLWFQRRCITXPFK-UHFFFAOYSA-N
Compound name
2-N-bis(cyclohexylamino)phosphoryl-4-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.27737 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.28465 193.7
[M+Na]+ 502.26659 185.5
[M-H]- 478.27009 198.2
[M+NH4]+ 497.31119 194.5
[M+K]+ 518.24053 178.3
[M+H-H2O]+ 462.27463 183.0
[M+HCOO]- 524.27557 210.9
[M+CH3COO]- 538.29122 239.1
[M+Na-2H]- 500.25204 197.4
[M]+ 479.27682 176.4
[M]- 479.27792 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.