CID 146683127

Dragocin b

Structural Information

Molecular Formula
C17H22ClNO7
SMILES
COC1=CC=C(C=C1)[C@@H]2[C@@H]3[C@@H]([C@H](CN3)O)O[C@H]4[C@@H]([C@@H]([C@](O4)(CO2)Cl)O)O
InChI
InChI=1S/C17H22ClNO7/c1-23-9-4-2-8(3-5-9)13-11-14(10(20)6-19-11)25-16-12(21)15(22)17(18,26-16)7-24-13/h2-5,10-16,19-22H,6-7H2,1H3/t10-,11+,12+,13+,14+,15-,16+,17+/m0/s1
InChIKey
SIXWLVWKNCZWEF-UYCJJKJYSA-N
Compound name
(1R,3S,4S,7R,8R,11S,12S,13R)-11-chloro-8-(4-methoxyphenyl)-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

387.1085 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11578 218.1
[M+Na]+ 410.09772 216.3
[M-H]- 386.10122 216.5
[M+NH4]+ 405.14232 216.6
[M+K]+ 426.07166 215.3
[M+H-H2O]+ 370.10576 208.1
[M+HCOO]- 432.10670 216.8
[M+CH3COO]- 446.12235 216.9
[M+Na-2H]- 408.08317 216.7
[M]+ 387.10795 216.5
[M]- 387.10905 216.5
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.