CID 5574924

Arglabin

Structural Information

Molecular Formula
C15H18O3
SMILES
CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4
InChI
InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1
InChIKey
UVJYAKBJSGRTHA-CUZKYEQNSA-N
Compound name
(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

4729
Patents

246.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 153.7
[M+Na]+ 269.11482 163.9
[M+NH4]+ 264.15942 164.9
[M+K]+ 285.08876 161.2
[M-H]- 245.11832 163.9
[M+Na-2H]- 267.10027 158.8
[M]+ 246.12505 159.4
[M]- 246.12615 159.4
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