CID 71315317

109273-98-5

Structural Information

Molecular Formula
C24H34O4
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3CC=CC(=O)O3)C
InChI
InChI=1S/C24H34O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,13,15-17,19-21,23H,5,7,11-12,14H2,1-4H3/t15-,16-,17-,19-,20-,21-,23-/m0/s1
InChIKey
SPIVMHAGTHFLMO-OCAGQIGWSA-N
Compound name
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

386.2457 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25298 196.7
[M+Na]+ 409.23492 199.6
[M-H]- 385.23842 203.1
[M+NH4]+ 404.27952 207.9
[M+K]+ 425.20886 197.2
[M+H-H2O]+ 369.24296 188.2
[M+HCOO]- 431.24390 208.3
[M+CH3COO]- 445.25955 225.4
[M+Na-2H]- 407.22037 192.8
[M]+ 386.24515 196.4
[M]- 386.24625 196.4
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.