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]+ 393.122726 184.2
[M+Na]+ 415.104668 189.2
[M-H]- 391.108174 193.7
[M+NH4]+ 410.149273 195.3
[M+K]+ 431.078608 184.8
[M+H-H2O]+ 375.112710 182.5
[M+HCOO]- 437.113651 195.2
[M+CH3COO]- 451.129301 209.7
[M+Na-2H]- 413.090116 184.3
[M]+ 392.11490142 184.0
[M]- 392.11599858 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.