CID 42608187

(+)-hirusten-12-oic acid

Structural Information

Molecular Formula
C15H20O5
SMILES
C[C@@]1(C[C@@H]2C[C@]34[C@H](O3)[C@@H](C(=C)[C@]4([C@@H]2C1)C)O)OC(=O)O
InChI
InChI=1S/C15H20O5/c1-7-10(16)11-15(19-11)5-8-4-13(2,20-12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1
InChIKey
LCFUOWBIHPHLEN-BLYYJXBTSA-N
Compound name
[(1S,3R,5S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecan-5-yl] hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13107 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 159.7
[M+Na]+ 303.12029 170.5
[M-H]- 279.12379 165.6
[M+NH4]+ 298.16489 181.7
[M+K]+ 319.09423 167.1
[M+H-H2O]+ 263.12833 160.7
[M+HCOO]- 325.12927 172.1
[M+CH3COO]- 339.14492 197.7
[M+Na-2H]- 301.10574 162.1
[M]+ 280.13052 165.1
[M]- 280.13162 165.1
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.