CID 3077416

5-deoxy-5-(4-(thiophen-2-yl)carbonylpiperazin-1-yl)-1,4:3,6-dianhydro-l-iditol 2-nitrate hcl

Structural Information

Molecular Formula
C15H19N3O6S
SMILES
C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C(=O)C4=CC=CS4
InChI
InChI=1S/C15H19N3O6S/c19-15(12-2-1-7-25-12)17-5-3-16(4-6-17)10-8-22-14-11(24-18(20)21)9-23-13(10)14/h1-2,7,10-11,13-14H,3-6,8-9H2/t10-,11-,13+,14+/m0/s1
InChIKey
NROGMWGNZHWKEJ-CDGCEXEKSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(thiophene-2-carbonyl)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

369.09946 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.10674 183.1
[M+Na]+ 392.08868 185.7
[M-H]- 368.09218 192.2
[M+NH4]+ 387.13328 195.1
[M+K]+ 408.06262 182.8
[M+H-H2O]+ 352.09672 182.3
[M+HCOO]- 414.09766 194.1
[M+CH3COO]- 428.11331 203.7
[M+Na-2H]- 390.07413 181.3
[M]+ 369.09891 181.1
[M]- 369.10001 181.1
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.