CID 3077400

L-iditol, 1,4:3,6-dianhydro-2-(4-(1h-benzimidazol-2-yl)-1-piperazinyl)-2-deoxy-, 5-nitrate, hydrochloride

Structural Information

Molecular Formula
C17H21N5O5
SMILES
C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C4=NC5=CC=CC=C5N4
InChI
InChI=1S/C17H21N5O5/c23-22(24)27-14-10-26-15-13(9-25-16(14)15)20-5-7-21(8-6-20)17-18-11-3-1-2-4-12(11)19-17/h1-4,13-16H,5-10H2,(H,18,19)/t13-,14-,15+,16+/m0/s1
InChIKey
CLZLRHLKBOCNGH-CAOSSQGBSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(1H-benzimidazol-2-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

375.15427 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.161546 179.8
[M+Na]+ 398.143488 183.3
[M-H]- 374.146994 186.5
[M+NH4]+ 393.188093 188.4
[M+K]+ 414.117428 177.8
[M+H-H2O]+ 358.151530 175.6
[M+HCOO]- 420.152471 191.8
[M+CH3COO]- 434.168121 206.8
[M+Na-2H]- 396.128936 181.0
[M]+ 375.15372142 175.8
[M]- 375.15481858 175.8
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.