CID 129908622

[(4r,5ar,6r,9as,10ar)-4-acetoxy-9a-hydroxy-3-isopropyl-5a,10a-dimethyl-9-methylene-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-6-yl] acetate

Structural Information

Molecular Formula
C24H36O5
SMILES
CC(C)C1=C2[C@@H](C[C@@]3([C@@H](CCC(=C)[C@]3(C[C@]2(CC1)C)O)OC(=O)C)C)OC(=O)C
InChI
InChI=1S/C24H36O5/c1-14(2)18-10-11-22(6)13-24(27)15(3)8-9-20(29-17(5)26)23(24,7)12-19(21(18)22)28-16(4)25/h14,19-20,27H,3,8-13H2,1-2,4-7H3/t19-,20-,22-,23-,24+/m1/s1
InChIKey
LGGXMSOYUNAFFA-UOHRICOVSA-N
Compound name
[(4R,5aR,6R,9aS,10aR)-4-acetyloxy-9a-hydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.2563 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.26358 192.3
[M+Na]+ 427.24552 196.6
[M-H]- 403.24902 196.4
[M+NH4]+ 422.29012 211.3
[M+K]+ 443.21946 195.7
[M+H-H2O]+ 387.25356 189.5
[M+HCOO]- 449.25450 201.4
[M+CH3COO]- 463.27015 224.0
[M+Na-2H]- 425.23097 189.4
[M]+ 404.25575 189.9
[M]- 404.25685 189.9
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.