CID 3077390

134185-42-5

Structural Information

Molecular Formula
C21H28N4O5
SMILES
C1CN(CCN1CCCN2C=CC3=CC=CC=C32)[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5O[N+](=O)[O-]
InChI
InChI=1S/C21H28N4O5/c26-25(27)30-19-15-29-20-18(14-28-21(19)20)24-12-10-22(11-13-24)7-3-8-23-9-6-16-4-1-2-5-17(16)23/h1-2,4-6,9,18-21H,3,7-8,10-15H2/t18-,19-,20+,21+/m0/s1
InChIKey
GLLMMRGHLNKIFI-UWHLTILDSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(3-indol-1-ylpropyl)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

416.20596 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.21324 195.4
[M+Na]+ 439.19518 197.5
[M-H]- 415.19868 203.7
[M+NH4]+ 434.23978 204.3
[M+K]+ 455.16912 192.1
[M+H-H2O]+ 399.20322 191.1
[M+HCOO]- 461.20416 208.6
[M+CH3COO]- 475.21981 217.7
[M+Na-2H]- 437.18063 194.8
[M]+ 416.20541 193.7
[M]- 416.20651 193.7
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.