CID 3077377

134185-27-6

Structural Information

Molecular Formula
C18H26N4O5S
SMILES
C1CN(CCN1CCCSC2=CC=NC=C2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]
InChI
InChI=1S/C18H26N4O5S/c23-22(24)27-16-13-26-17-15(12-25-18(16)17)21-9-7-20(8-10-21)6-1-11-28-14-2-4-19-5-3-14/h2-5,15-18H,1,6-13H2/t15-,16-,17+,18+/m0/s1
InChIKey
DIQSGFVQJHNYPB-WNRNVDISSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(3-pyridin-4-ylsulfanylpropyl)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

410.16238 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.16966 193.0
[M+Na]+ 433.15160 194.7
[M-H]- 409.15510 199.7
[M+NH4]+ 428.19620 200.3
[M+K]+ 449.12554 189.7
[M+H-H2O]+ 393.15964 188.9
[M+HCOO]- 455.16058 201.5
[M+CH3COO]- 469.17623 213.4
[M+Na-2H]- 431.13705 192.6
[M]+ 410.16183 191.2
[M]- 410.16293 191.2
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.