CID 3067640

1,4:3,6-dianhydro-2-deoxy-2-(4-methyl-1-piperazinyl)-l-iditol 5-nitrate hydrochloride

Structural Information

Molecular Formula
C11H19N3O5
SMILES
CN1CCN(CC1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-]
InChI
InChI=1S/C11H19N3O5/c1-12-2-4-13(5-3-12)8-6-17-11-9(19-14(15)16)7-18-10(8)11/h8-11H,2-7H2,1H3/t8-,9-,10+,11+/m0/s1
InChIKey
DZBFHIJPXWMHGM-UKKRHICBSA-N
Compound name
[(3S,3aR,6S,6aS)-3-(4-methylpiperazin-1-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

1
Patents

273.13248 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.13976 160.9
[M+Na]+ 296.12170 164.3
[M-H]- 272.12520 166.1
[M+NH4]+ 291.16630 174.8
[M+K]+ 312.09564 161.4
[M+H-H2O]+ 256.12974 158.5
[M+HCOO]- 318.13068 175.9
[M+CH3COO]- 332.14633 190.3
[M+Na-2H]- 294.10715 164.0
[M]+ 273.13193 156.8
[M]- 273.13303 156.8
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

patents stripe