CID 129904695

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

Structural Information

Molecular Formula
C22H34O4
SMILES
CC(C)C1=C2CC[C@@]3([C@@H](CCC(=C)[C@]3(C[C@]2(C[C@@H]1OC(=O)C)C)O)O)C
InChI
InChI=1S/C22H34O4/c1-13(2)19-16-9-10-21(6)18(24)8-7-14(3)22(21,25)12-20(16,5)11-17(19)26-15(4)23/h13,17-18,24-25H,3,7-12H2,1-2,4-6H3/t17-,18+,20+,21+,22-/m0/s1
InChIKey
FQLLWXNBQIQQHZ-YEYKPMIPSA-N
Compound name
[(2S,5aR,6R,9aS,10aR)-6,9a-dihydroxy-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.2457 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 184.6
[M+Na]+ 385.23492 189.4
[M-H]- 361.23842 187.7
[M+NH4]+ 380.27952 204.7
[M+K]+ 401.20886 187.2
[M+H-H2O]+ 345.24296 181.8
[M+HCOO]- 407.24390 193.5
[M+CH3COO]- 421.25955 214.8
[M+Na-2H]- 383.22037 182.6
[M]+ 362.24515 179.6
[M]- 362.24625 179.6
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.