CID 3077398

5-deoxy-5-(4-(3-phenoxypropyl)piperazin-1-yl)-1,4:3,6-dianhydro-l-iditol dihydrochloride

Structural Information

Molecular Formula
C19H28N2O4
SMILES
C1CN(CCN1CCCOC2=CC=CC=C2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O
InChI
InChI=1S/C19H28N2O4/c22-17-14-25-18-16(13-24-19(17)18)21-10-8-20(9-11-21)7-4-12-23-15-5-2-1-3-6-15/h1-3,5-6,16-19,22H,4,7-14H2/t16-,17-,18+,19+/m0/s1
InChIKey
PULOPZWOTYUIRM-INDMIFKZSA-N
Compound name
(3S,3aR,6S,6aR)-3-[4-(3-phenoxypropyl)piperazin-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.2049 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.21218 182.1
[M+Na]+ 371.19412 184.8
[M-H]- 347.19762 188.4
[M+NH4]+ 366.23872 192.9
[M+K]+ 387.16806 183.2
[M+H-H2O]+ 331.20216 173.6
[M+HCOO]- 393.20310 193.5
[M+CH3COO]- 407.21875 190.3
[M+Na-2H]- 369.17957 179.6
[M]+ 348.20435 179.3
[M]- 348.20545 179.3
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.