CID 3077394

134185-71-0

Structural Information

Molecular Formula
C19H25N5O5
SMILES
C1CN(CCN1CCC2=NC3=CC=CC=C3N2)[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5O[N+](=O)[O-]
InChI
InChI=1S/C19H25N5O5/c25-24(26)29-16-12-28-18-15(11-27-19(16)18)23-9-7-22(8-10-23)6-5-17-20-13-3-1-2-4-14(13)21-17/h1-4,15-16,18-19H,5-12H2,(H,20,21)/t15-,16-,18+,19+/m0/s1
InChIKey
FLXDANPJHVTHKF-RNIPGJKVSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-[2-(1H-benzimidazol-2-yl)ethyl]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

403.18558 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19286 189.2
[M+Na]+ 426.17480 199.0
[M+NH4]+ 421.21940 194.6
[M+K]+ 442.14874 203.3
[M-H]- 402.17830 194.7
[M+Na-2H]- 424.16025 190.0
[M]+ 403.18503 191.6
[M]- 403.18613 191.6
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.