CID 102329665

198818-02-9

Structural Information

Molecular Formula
C25H40O7
SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@H](C(C2=CC([C@@H]([C@@H]([C@@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O)O)C
InChI
InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-17,19-20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,19?,20+,22-,23?/m1/s1
InChIKey
MRCKOKWQDZYFLT-IHHACARCSA-N
Compound name
[(1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

452.2774 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.28468 210.3
[M+Na]+ 475.26662 212.1
[M-H]- 451.27012 212.6
[M+NH4]+ 470.31122 217.2
[M+K]+ 491.24056 210.4
[M+H-H2O]+ 435.27466 203.8
[M+HCOO]- 497.27560 213.8
[M+CH3COO]- 511.29125 233.6
[M+Na-2H]- 473.25207 204.5
[M]+ 452.27685 208.2
[M]- 452.27795 208.2
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.