CID 163941

114801-27-3

Structural Information

Molecular Formula
C25H38O6
SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@@H]1[C@@H]([C@@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)CO
InChI
InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3/t15-,16+,18-,19-,20-,21+,23-/m1/s1
InChIKey
ATPFRGQBOVFFQM-WJIDAKASSA-N
Compound name
[(1S,3R,7R,8R,8aS)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

237
Patents

434.26685 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.27413 207.1
[M+Na]+ 457.25607 208.7
[M-H]- 433.25957 210.5
[M+NH4]+ 452.30067 215.0
[M+K]+ 473.23001 206.5
[M+H-H2O]+ 417.26411 199.6
[M+HCOO]- 479.26505 213.5
[M+CH3COO]- 493.28070 229.9
[M+Na-2H]- 455.24152 203.3
[M]+ 434.26630 205.7
[M]- 434.26740 205.7
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.