CID 3067609

81785-29-7

Structural Information

Molecular Formula
C16H22N2O7
SMILES
CC1=CC(=CC=C1)OCC(CN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])O
InChI
InChI=1S/C16H22N2O7/c1-10-3-2-4-12(5-10)22-7-11(19)6-17-13-8-23-16-14(25-18(20)21)9-24-15(13)16/h2-5,11,13-17,19H,6-9H2,1H3/t11?,13-,14-,15+,16+/m0/s1
InChIKey
YMHMZPCCOGWUSA-ACMYLQPLSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-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

354.1427 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14998 179.0
[M+Na]+ 377.13192 180.8
[M-H]- 353.13542 185.8
[M+NH4]+ 372.17652 191.1
[M+K]+ 393.10586 177.5
[M+H-H2O]+ 337.13996 177.3
[M+HCOO]- 399.14090 197.8
[M+CH3COO]- 413.15655 206.1
[M+Na-2H]- 375.11737 182.7
[M]+ 354.14215 179.6
[M]- 354.14325 179.6
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.