CID 163113744

[(3r)-5-[(1r,2r,4as,6r,8ar)-6-bromo-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate

Structural Information

Molecular Formula
C22H37BrO3
SMILES
CC(=O)O[C@](C)(CC[C@@H]1[C@@]2(CC[C@H](C([C@H]2CC[C@@]1(C)O)(C)C)Br)C)C=C
InChI
InChI=1S/C22H37BrO3/c1-8-20(5,26-15(2)24)12-9-17-21(6)13-11-18(23)19(3,4)16(21)10-14-22(17,7)25/h8,16-18,25H,1,9-14H2,2-7H3/t16-,17-,18-,20+,21-,22-/m1/s1
InChIKey
SZPUFSNUPLSUGG-YWMWFZBESA-N
Compound name
[(3R)-5-[(1R,2R,4aS,6R,8aR)-6-bromo-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1926 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19988 193.2
[M+Na]+ 451.18182 200.9
[M-H]- 427.18532 197.3
[M+NH4]+ 446.22642 213.5
[M+K]+ 467.15576 189.5
[M+H-H2O]+ 411.18986 195.9
[M+HCOO]- 473.19080 200.9
[M+CH3COO]- 487.20645 223.4
[M+Na-2H]- 449.16727 195.2
[M]+ 428.19205 210.9
[M]- 428.19315 210.9
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.