CID 6479210

(1r,4ar,8r,8ar)-8-benzoyloxy-5-[(e)-5-hydroxy-3-methyl-pent-3-enyl]-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid

Structural Information

Molecular Formula
C27H36O5
SMILES
C/C(=C\CO)/CCC1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21?,22-,23-,26-,27-/m1/s1
InChIKey
GIQOHSBJFWWSAH-ORCNGVPJSA-N
Compound name
(1R,4aR,8R,8aR)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.2563 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.26358 208.3
[M+Na]+ 463.24552 210.2
[M-H]- 439.24902 210.7
[M+NH4]+ 458.29012 220.6
[M+K]+ 479.21946 205.6
[M+H-H2O]+ 423.25356 201.5
[M+HCOO]- 485.25450 216.1
[M+CH3COO]- 499.27015 228.4
[M+Na-2H]- 461.23097 203.8
[M]+ 440.25575 204.6
[M]- 440.25685 204.6
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.