CID 3077396

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

Structural Information

Molecular Formula
C17H20N4O5S
SMILES
C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C4=NC5=CC=CC=C5S4
InChI
InChI=1S/C17H20N4O5S/c22-21(23)26-13-10-25-15-12(9-24-16(13)15)19-5-7-20(8-6-19)17-18-11-3-1-2-4-14(11)27-17/h1-4,12-13,15-16H,5-10H2/t12-,13-,15+,16+/m0/s1
InChIKey
OUNOCFKAOAKAGW-WMHQRMGPSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(1,3-benzothiazol-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

392.11545 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12273 184.2
[M+Na]+ 415.10467 189.2
[M-H]- 391.10817 193.7
[M+NH4]+ 410.14927 195.3
[M+K]+ 431.07861 184.8
[M+H-H2O]+ 375.11271 182.5
[M+HCOO]- 437.11365 195.2
[M+CH3COO]- 451.12930 209.7
[M+Na-2H]- 413.09012 184.3
[M]+ 392.11490 184.0
[M]- 392.11600 184.0
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.