CID 131221

130468-11-0

Structural Information

Molecular Formula
C25H36O6
SMILES
CCC(C)(C)C(=O)O[C@H]1CC(=CC2=CC(=O)[C@H]([C@H]([C@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)C
InChI
InChI=1S/C25H36O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h9,11,15,17-19,21,23,26H,6-8,10,12-13H2,1-5H3/t15-,17+,18+,19+,21-,23+/m0/s1
InChIKey
NPDFVGFXQSJBAA-CKLJVHAJSA-N
Compound name
[(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

432.2512 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25848 203.7
[M+Na]+ 455.24042 212.6
[M+NH4]+ 450.28502 208.3
[M+K]+ 471.21436 208.3
[M-H]- 431.24392 206.0
[M+Na-2H]- 453.22587 203.0
[M]+ 432.25065 205.3
[M]- 432.25175 205.3
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

patents stripe