CID 3077410

134186-08-6

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]+ 364.150316 181.5
[M+Na]+ 386.132258 182.9
[M-H]- 362.135764 189.6
[M+NH4]+ 381.176863 190.8
[M+K]+ 402.106198 178.9
[M+H-H2O]+ 346.140300 177.5
[M+HCOO]- 408.141241 195.0
[M+CH3COO]- 422.156891 205.8
[M+Na-2H]- 384.117706 182.6
[M]+ 363.14249142 176.8
[M]- 363.14358858 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.