CID 12187536

Leojaponin

Structural Information

Molecular Formula
C20H26O3
SMILES
CC1=C([C@]2(CCCC(C2=C(C1=O)O)(C)C)C)CCC3=COC=C3
InChI
InChI=1S/C20H26O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h8,11-12,22H,5-7,9-10H2,1-4H3/t20-/m1/s1
InChIKey
OOJGVMFNPNJNFV-HXUWFJFHSA-N
Compound name
(4aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

314.1882 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 173.3
[M+Na]+ 337.17742 182.1
[M-H]- 313.18092 180.7
[M+NH4]+ 332.22202 193.5
[M+K]+ 353.15136 178.5
[M+H-H2O]+ 297.18546 168.0
[M+HCOO]- 359.18640 190.3
[M+CH3COO]- 373.20205 206.5
[M+Na-2H]- 335.16287 175.3
[M]+ 314.18765 174.9
[M]- 314.18875 174.9
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