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]+ 376.16155 179.8
[M+Na]+ 398.14349 183.3
[M-H]- 374.14699 186.5
[M+NH4]+ 393.18809 188.4
[M+K]+ 414.11743 177.8
[M+H-H2O]+ 358.15153 175.6
[M+HCOO]- 420.15247 191.8
[M+CH3COO]- 434.16812 206.8
[M+Na-2H]- 396.12894 181.0
[M]+ 375.15372 175.8
[M]- 375.15482 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.