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 181.5
[M+Na]+ 386.13226 182.9
[M-H]- 362.13576 189.6
[M+NH4]+ 381.17686 190.8
[M+K]+ 402.10620 178.9
[M+H-H2O]+ 346.14030 177.5
[M+HCOO]- 408.14124 195.0
[M+CH3COO]- 422.15689 205.8
[M+Na-2H]- 384.11771 182.6
[M]+ 363.14249 176.8
[M]- 363.14359 176.8
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

No patent data available for this compound.