CID 3077420

134213-44-8

Structural Information

Molecular Formula
C17H21N7O5
SMILES
C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C4=NN=NN4C5=CC=CC=C5
InChI
InChI=1S/C17H21N7O5/c25-24(26)29-14-11-28-15-13(10-27-16(14)15)21-6-8-22(9-7-21)17-18-19-20-23(17)12-4-2-1-3-5-12/h1-5,13-16H,6-11H2/t13-,14-,15+,16+/m0/s1
InChIKey
OLOPLROFHDJHRV-CAOSSQGBSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(1-phenyltetrazol-5-yl)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

403.16043 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16771 185.4
[M+Na]+ 426.14965 195.8
[M+NH4]+ 421.19425 189.7
[M+K]+ 442.12359 201.3
[M-H]- 402.15315 191.3
[M+Na-2H]- 424.13510 188.4
[M]+ 403.15988 188.0
[M]- 403.16098 188.0
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.