CID 49767185

(1r,3as,5ar,6r,8ar,9as)-6-[(1s)-1,5-dimethylhex-4-enyl]-1-hydroxy-1,8a-dimethyl-3-oxo-2,3a,5a,6,7,8,9,9a-octahydrocyclopenta[f]azulene-4-carbaldehyde

Structural Information

Molecular Formula
C24H36O3
SMILES
C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2([C@H]1C=C([C@@H]3[C@H](C2)[C@](CC3=O)(C)O)C=O)C
InChI
InChI=1S/C24H36O3/c1-15(2)7-6-8-16(3)18-9-10-23(4)12-20-22(17(14-25)11-19(18)23)21(26)13-24(20,5)27/h7,11,14,16,18-20,22,27H,6,8-10,12-13H2,1-5H3/t16-,18+,19-,20-,22+,23+,24+/m0/s1
InChIKey
GSDUMJTVIBLEHD-GPQBFNEXSA-N
Compound name
(1R,3aS,5aR,6R,8aR,9aS)-1-hydroxy-1,8a-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-3-oxo-2,3a,5a,6,7,8,9,9a-octahydrocyclopenta[f]azulene-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

372.26645 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.27373 192.6
[M+Na]+ 395.25567 197.0
[M-H]- 371.25917 197.0
[M+NH4]+ 390.30027 212.8
[M+K]+ 411.22961 193.1
[M+H-H2O]+ 355.26371 189.8
[M+HCOO]- 417.26465 204.4
[M+CH3COO]- 431.28030 219.6
[M+Na-2H]- 393.24112 187.1
[M]+ 372.26590 189.3
[M]- 372.26700 189.3
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.