CID 3067481

1,4:3,6-dianhydro-2-deoxy-2-(6-(4-methyl-1-piperazinyl)-9h-purin-9-yl)-l-iditol 5-nitrate

Structural Information

Molecular Formula
C16H21N7O5
SMILES
CN1CCN(CC1)C2=NC=NC3=C2N=CN3[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5O[N+](=O)[O-]
InChI
InChI=1S/C16H21N7O5/c1-20-2-4-21(5-3-20)15-12-16(18-8-17-15)22(9-19-12)10-6-26-14-11(28-23(24)25)7-27-13(10)14/h8-11,13-14H,2-7H2,1H3/t10-,11-,13+,14+/m0/s1
InChIKey
UKLPINSZGDSDHY-CDGCEXEKSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[6-(4-methylpiperazin-1-yl)purin-9-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.16043 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.16771 185.6
[M+Na]+ 414.14965 190.6
[M-H]- 390.15315 191.7
[M+NH4]+ 409.19425 191.7
[M+K]+ 430.12359 185.6
[M+H-H2O]+ 374.15769 179.8
[M+HCOO]- 436.15863 196.5
[M+CH3COO]- 450.17428 213.3
[M+Na-2H]- 412.13510 186.1
[M]+ 391.15988 183.9
[M]- 391.16098 183.9
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.