CID 146683128

Dragocin c

Structural Information

Molecular Formula
C18H24ClNO7
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)Cl)C4=CC=C(C=C4)OC)O
InChI
InChI=1S/C18H24ClNO7/c1-20-7-11(21)15-12(20)14(9-3-5-10(24-2)6-4-9)25-8-18(19)16(23)13(22)17(26-15)27-18/h3-6,11-17,21-23H,7-8H2,1-2H3/t11-,12+,13+,14+,15+,16-,17+,18+/m0/s1
InChIKey
KWYMEGXLFCVWMP-ZTOJQDGJSA-N
Compound name
(1R,3S,4S,7R,8R,11S,12S,13R)-11-chloro-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

401.1241 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13138 218.2
[M+Na]+ 424.11332 216.3
[M-H]- 400.11682 216.5
[M+NH4]+ 419.15792 216.7
[M+K]+ 440.08726 215.4
[M+H-H2O]+ 384.12136 208.1
[M+HCOO]- 446.12230 216.8
[M+CH3COO]- 460.13795 217.0
[M+Na-2H]- 422.09877 216.8
[M]+ 401.12355 216.6
[M]- 401.12465 216.6
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.