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 186.0
[M+Na]+ 401.14315 188.1
[M-H]- 377.14665 193.2
[M+NH4]+ 396.18775 193.6
[M+K]+ 417.11709 184.0
[M+H-H2O]+ 361.15119 181.3
[M+HCOO]- 423.15213 198.1
[M+CH3COO]- 437.16778 209.8
[M+Na-2H]- 399.12860 186.3
[M]+ 378.15338 182.0
[M]- 378.15448 182.0
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.