CID 9905648

Mls001143514

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O
InChI
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16?,17-,19+,20+/m1/s1
InChIKey
XMJAJFVLHDIEHF-XKZZETQMSA-N
Compound name
4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

332.19876 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 179.2
[M+Na]+ 355.18798 185.0
[M-H]- 331.19148 183.8
[M+NH4]+ 350.23258 197.4
[M+K]+ 371.16192 180.4
[M+H-H2O]+ 315.19602 174.6
[M+HCOO]- 377.19696 190.6
[M+CH3COO]- 391.21261 205.7
[M+Na-2H]- 353.17343 178.3
[M]+ 332.19821 174.7
[M]- 332.19931 174.7
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.