CID 3067625

81785-52-6

Structural Information

Molecular Formula
C17H23N3O7
SMILES
CC(=O)NC1=CC=C(C=C1)OCCCN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-]
InChI
InChI=1S/C17H23N3O7/c1-11(21)19-12-3-5-13(6-4-12)24-8-2-7-18-14-9-25-17-15(27-20(22)23)10-26-16(14)17/h3-6,14-18H,2,7-10H2,1H3,(H,19,21)/t14-,15-,16+,17+/m0/s1
InChIKey
UUFBHJJESOGDNA-MWDXBVQZSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[3-(4-acetamidophenoxy)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

381.1536 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16088 185.4
[M+Na]+ 404.14282 186.4
[M-H]- 380.14632 193.2
[M+NH4]+ 399.18742 196.5
[M+K]+ 420.11676 183.2
[M+H-H2O]+ 364.15086 182.8
[M+HCOO]- 426.15180 206.4
[M+CH3COO]- 440.16745 215.1
[M+Na-2H]- 402.12827 189.8
[M]+ 381.15305 186.5
[M]- 381.15415 186.5
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.