CID 3077382

134185-37-8

Structural Information

Molecular Formula
C20H27N5O5
SMILES
C1CN(CCN1CCCN2C=NC3=CC=CC=C32)[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5O[N+](=O)[O-]
InChI
InChI=1S/C20H27N5O5/c26-25(27)30-18-13-29-19-17(12-28-20(18)19)23-10-8-22(9-11-23)6-3-7-24-14-21-15-4-1-2-5-16(15)24/h1-2,4-5,14,17-20H,3,6-13H2/t17-,18-,19+,20+/m0/s1
InChIKey
YFOPFWUWLLDEHF-VNTMZGSJSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-[3-(benzimidazol-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

417.20123 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20851 193.4
[M+Na]+ 440.19045 203.5
[M+NH4]+ 435.23505 199.0
[M+K]+ 456.16439 207.3
[M-H]- 416.19395 199.3
[M+Na-2H]- 438.17590 194.5
[M]+ 417.20068 196.1
[M]- 417.20178 196.1
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.