CID 131751710

[2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(e)-3-oxobut-1-enyl]-2,4,5,6,7,8a-hexahydro-1h-naphthalen-1-yl] acetate

Structural Information

Molecular Formula
C20H32O5
SMILES
CC(=O)/C=C/C1C2(CCCC(C2C(C(C1(C)O)O)OC(=O)C)(C)C)C
InChI
InChI=1S/C20H32O5/c1-12(21)8-9-14-19(5)11-7-10-18(3,4)16(19)15(25-13(2)22)17(23)20(14,6)24/h8-9,14-17,23-24H,7,10-11H2,1-6H3/b9-8+
InChIKey
BNOWPELKBYSHKU-CMDGGOBGSA-N
Compound name
[2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(E)-3-oxobut-1-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.22498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.23226 179.3
[M+Na]+ 375.21420 185.2
[M-H]- 351.21770 180.2
[M+NH4]+ 370.25880 198.6
[M+K]+ 391.18814 182.8
[M+H-H2O]+ 335.22224 176.7
[M+HCOO]- 397.22318 189.0
[M+CH3COO]- 411.23883 212.6
[M+Na-2H]- 373.19965 178.7
[M]+ 352.22443 178.4
[M]- 352.22553 178.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.