CID 16078337

(3r,5r)-3,5-di-hydroxy-7-[(1s,2s,8s,8as)-2-methyl-8-({[(1r)-1-methylpropyl]oxy}carbonyl)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid

Structural Information

Molecular Formula
C23H36O6
SMILES
CC[C@@H](C)OC(=O)[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C23H36O6/c1-4-15(3)29-23(28)20-7-5-6-16-9-8-14(2)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15+,17+,18+,19-,20-,22-/m0/s1
InChIKey
UMKNDEFQYMZDTF-NOEZLEOVSA-N
Compound name
(3R,5R)-7-[(1S,2S,8S,8aS)-8-[(2R)-butan-2-yl]oxycarbonyl-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.2512 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.25848 200.5
[M+Na]+ 431.24042 200.1
[M-H]- 407.24392 198.4
[M+NH4]+ 426.28502 209.5
[M+K]+ 447.21436 198.0
[M+H-H2O]+ 391.24846 193.9
[M+HCOO]- 453.24940 207.6
[M+CH3COO]- 467.26505 223.1
[M+Na-2H]- 429.22587 192.9
[M]+ 408.25065 199.6
[M]- 408.25175 199.6
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.