CID 139596469

Ns00078592

Structural Information

Molecular Formula
C23H38O5
SMILES
CC[C@H](C)CO[C@H]1CC=CC2=CC[C@@H]([C@@H]([C@@H]12)CC[C@H](C[C@H](CC(=O)O)O)O)C
InChI
InChI=1S/C23H38O5/c1-4-15(2)14-28-21-7-5-6-17-9-8-16(3)20(23(17)21)11-10-18(24)12-19(25)13-22(26)27/h5-6,9,15-16,18-21,23-25H,4,7-8,10-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKey
PXQYPFSXDLVCQV-HGQWONQESA-N
Compound name
(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutoxy]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.2719 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.279176 200.0
[M+Na]+ 417.261118 199.7
[M-H]- 393.264624 197.8
[M+NH4]+ 412.305723 209.8
[M+K]+ 433.235058 196.7
[M+H-H2O]+ 377.269160 193.2
[M+HCOO]- 439.270101 207.7
[M+CH3COO]- 453.285751 221.2
[M+Na-2H]- 415.246566 193.2
[M]+ 394.27135142 198.9
[M]- 394.27244858 198.9
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.