CID 3077422

134213-46-0

Structural Information

Molecular Formula
C20H27N3O9
SMILES
COC1=C(C(=C(C=C1)C(=O)N2CCN(CC2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-])OC)OC
InChI
InChI=1S/C20H27N3O9/c1-27-14-5-4-12(16(28-2)18(14)29-3)20(24)22-8-6-21(7-9-22)13-10-30-19-15(32-23(25)26)11-31-17(13)19/h4-5,13,15,17,19H,6-11H2,1-3H3/t13-,15-,17+,19+/m0/s1
InChIKey
JEOMQYDARYLMHM-VGDUNAEUSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(2,3,4-trimethoxybenzoyl)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

453.17474 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.18202 202.4
[M+Na]+ 476.16396 203.8
[M-H]- 452.16746 211.1
[M+NH4]+ 471.20856 208.4
[M+K]+ 492.13790 201.5
[M+H-H2O]+ 436.17200 198.7
[M+HCOO]- 498.17294 215.0
[M+CH3COO]- 512.18859 225.1
[M+Na-2H]- 474.14941 201.8
[M]+ 453.17419 203.9
[M]- 453.17529 203.9
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.