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 186.6
[M+Na]+ 426.14965 189.2
[M-H]- 402.15315 194.2
[M+NH4]+ 421.19425 190.4
[M+K]+ 442.12359 184.4
[M+H-H2O]+ 386.15769 179.5
[M+HCOO]- 448.15863 197.3
[M+CH3COO]- 462.17428 213.6
[M+Na-2H]- 424.13510 185.9
[M]+ 403.15988 182.1
[M]- 403.16098 182.1
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.