CID 21773320

[(3r,3ar,5as,9ar,10s,10as)-3-hydroxy-3-isopropyl-5a,9,10a-trimethyl-5-oxo-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-10-yl] acetate

Structural Information

Molecular Formula
C22H32O4
SMILES
CC1=CC=C[C@]2([C@@H]1[C@@H]([C@]3(CC[C@]([C@@H]3CC2=O)(C(C)C)O)C)OC(=O)C)C
InChI
InChI=1S/C22H32O4/c1-13(2)22(25)11-10-20(5)16(22)12-17(24)21(6)9-7-8-14(3)18(21)19(20)26-15(4)23/h7-9,13,16,18-19,25H,10-12H2,1-6H3/t16-,18+,19+,20+,21-,22-/m1/s1
InChIKey
NCRFOCSSFDGHIA-RDGNZTEISA-N
Compound name
[(3R,3aR,5aS,9aR,10S,10aS)-3-hydroxy-5a,9,10a-trimethyl-5-oxo-3-propan-2-yl-1,2,3a,4,9a,10-hexahydrobenzo[f]azulen-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.23007 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.237346 182.3
[M+Na]+ 383.219288 188.5
[M-H]- 359.222794 187.2
[M+NH4]+ 378.263893 203.3
[M+K]+ 399.193228 187.0
[M+H-H2O]+ 343.227330 179.2
[M+HCOO]- 405.228271 194.1
[M+CH3COO]- 419.243921 216.6
[M+Na-2H]- 381.204736 181.7
[M]+ 360.22952142 180.4
[M]- 360.23061858 180.4
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.