CID 3067619

5-(3-(4-chlorphenoxy)-propylamino)-5-desoxy-1,4:3,6-dianhydro-l-idit-2-nitrat hcl [german]

Structural Information

Molecular Formula
C15H19ClN2O6
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCCCOC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H19ClN2O6/c16-10-2-4-11(5-3-10)21-7-1-6-17-12-8-22-15-13(24-18(19)20)9-23-14(12)15/h2-5,12-15,17H,1,6-9H2/t12-,13-,14+,15+/m0/s1
InChIKey
QZXRQZHLTMSKCO-BYNSBNAKSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[3-(4-chlorophenoxy)propylamino]-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

358.09317 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10045 182.6
[M+Na]+ 381.08239 186.3
[M-H]- 357.08589 190.4
[M+NH4]+ 376.12699 196.1
[M+K]+ 397.05633 181.2
[M+H-H2O]+ 341.09043 181.4
[M+HCOO]- 403.09137 199.4
[M+CH3COO]- 417.10702 206.2
[M+Na-2H]- 379.06784 186.8
[M]+ 358.09262 185.9
[M]- 358.09372 185.9
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.