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]+ 361.23735 182.3
[M+Na]+ 383.21929 188.5
[M-H]- 359.22279 187.2
[M+NH4]+ 378.26389 203.3
[M+K]+ 399.19323 187.0
[M+H-H2O]+ 343.22733 179.2
[M+HCOO]- 405.22827 194.1
[M+CH3COO]- 419.24392 216.6
[M+Na-2H]- 381.20474 181.7
[M]+ 360.22952 180.4
[M]- 360.23062 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.