CID 146683126

Dragocin a

Structural Information

Molecular Formula
C19H27NO8
SMILES
CN1C[C@@H]([C@@H]2[C@H]1[C@H](OC[C@@]3([C@H]([C@H]([C@H](O2)O3)O)O)OC)C4=CC=C(C=C4)OC)O
InChI
InChI=1S/C19H27NO8/c1-20-8-12(21)16-13(20)15(10-4-6-11(24-2)7-5-10)26-9-19(25-3)17(23)14(22)18(27-16)28-19/h4-7,12-18,21-23H,8-9H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+,19+/m0/s1
InChIKey
FDEPWMBMISZARC-DWLZBLENSA-N
Compound name
(1R,3S,4S,7R,8R,11R,12S,13R)-11-methoxy-8-(4-methoxyphenyl)-6-methyl-2,9,14-trioxa-6-azatricyclo[9.2.1.03,7]tetradecane-4,12,13-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.17368 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18096 220.6
[M+Na]+ 420.16290 218.3
[M-H]- 396.16640 218.7
[M+NH4]+ 415.20750 218.8
[M+K]+ 436.13684 217.4
[M+H-H2O]+ 380.17094 210.2
[M+HCOO]- 442.17188 219.0
[M+CH3COO]- 456.18753 219.0
[M+Na-2H]- 418.14835 218.8
[M]+ 397.17313 218.7
[M]- 397.17423 218.7
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.