CID 72965

Ailanthone

Structural Information

Molecular Formula
C20H24O7
SMILES
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O
InChI
InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1
InChIKey
WBBVXGHSWZIJST-RLQYZCPESA-N
Compound name
(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

39
References

143
Patents

376.1522 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15948 183.0
[M+Na]+ 399.14142 190.9
[M+NH4]+ 394.18602 193.5
[M+K]+ 415.11536 184.0
[M-H]- 375.14492 184.8
[M+Na-2H]- 397.12687 181.5
[M]+ 376.15165 184.8
[M]- 376.15275 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe