CID 118753611

Chembl3544854

Structural Information

Molecular Formula
C25H38O6
SMILES
CCC(C)(C)C(=O)O[C@H]1CC(=CC2=CC([C@@H]([C@@H]([C@@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O)C
InChI
InChI=1S/C25H38O6/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/h9,11,15,17-21,23,26-27H,6-8,10,12-13H2,1-5H3/t15-,17-,18-,19+,20?,21+,23+/m1/s1
InChIKey
ZHTMJJNBYMYMRV-OCBGJMJYSA-N
Compound name
[(1S,7R,8S,8aR)-6-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

434.26685 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.27413 205.4
[M+Na]+ 457.25607 213.7
[M+NH4]+ 452.30067 209.9
[M+K]+ 473.23001 209.8
[M-H]- 433.25957 207.4
[M+Na-2H]- 455.24152 204.2
[M]+ 434.26630 206.8
[M]- 434.26740 206.8
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.