CID 3077410

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

Structural Information

Molecular Formula
C17H21N3O6
SMILES
C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C(=O)C4=CC=CC=C4
InChI
InChI=1S/C17H21N3O6/c21-17(12-4-2-1-3-5-12)19-8-6-18(7-9-19)13-10-24-16-14(26-20(22)23)11-25-15(13)16/h1-5,13-16H,6-11H2/t13-,14-,15+,16+/m0/s1
InChIKey
TXYASSALVPMJLQ-CAOSSQGBSA-N
Compound name
[(3S,3aR,6S,6aS)-3-(4-benzoylpiperazin-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

0
Patents

363.14304 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15032 179.9
[M+Na]+ 386.13226 189.0
[M+NH4]+ 381.17686 185.6
[M+K]+ 402.10620 192.0
[M-H]- 362.13576 185.9
[M+Na-2H]- 384.11771 181.4
[M]+ 363.14249 182.3
[M]- 363.14359 182.3
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.