CID 3077388

134185-40-3

Structural Information

Molecular Formula
C22H31N5O5
SMILES
CC1=C(C2=C(C=C1)N=CN2CCCN3CCN(CC3)[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5O[N+](=O)[O-])C
InChI
InChI=1S/C22H31N5O5/c1-15-4-5-17-20(16(15)2)26(14-23-17)7-3-6-24-8-10-25(11-9-24)18-12-30-22-19(32-27(28)29)13-31-21(18)22/h4-5,14,18-19,21-22H,3,6-13H2,1-2H3/t18-,19-,21+,22+/m0/s1
InChIKey
MDOOIQZVIKBFLZ-SEIRJHJZSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-[3-(6,7-dimethylbenzimidazol-1-yl)propyl]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

445.2325 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.23978 203.2
[M+Na]+ 468.22172 213.6
[M+NH4]+ 463.26632 208.5
[M+K]+ 484.19566 217.3
[M-H]- 444.22522 209.3
[M+Na-2H]- 466.20717 203.2
[M]+ 445.23195 206.0
[M]- 445.23305 206.0
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.