CID 3077414

134186-15-5

Structural Information

Molecular Formula
C17H22N4O6
SMILES
CC1=NC=C(C=C1)C(=O)N2CCN(CC2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]
InChI
InChI=1S/C17H22N4O6/c1-11-2-3-12(8-18-11)17(22)20-6-4-19(5-7-20)13-9-25-16-14(27-21(23)24)10-26-15(13)16/h2-3,8,13-16H,4-7,9-10H2,1H3/t13-,14-,15+,16+/m0/s1
InChIKey
AXBBKVYXXPDIJB-CAOSSQGBSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(6-methylpyridine-3-carbonyl)piperazin-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

378.15393 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16121 183.6
[M+Na]+ 401.14315 192.8
[M+NH4]+ 396.18775 188.5
[M+K]+ 417.11709 196.4
[M-H]- 377.14665 188.9
[M+Na-2H]- 399.12860 184.5
[M]+ 378.15338 185.8
[M]- 378.15448 185.8
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.