CID 9905313

Ml-236a carboxylate

Structural Information

Molecular Formula
C18H28O5
SMILES
C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C@H](C[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C18H28O5/c1-11-5-6-12-3-2-4-16(21)18(12)15(11)8-7-13(19)9-14(20)10-17(22)23/h3,5-6,11,13-16,18-21H,2,4,7-10H2,1H3,(H,22,23)/t11-,13+,14+,15-,16-,18-/m0/s1
InChIKey
CKSMAJWSIYUHLV-DZSDEGEFSA-N
Compound name
(3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-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

0
References

0
Patents

324.19366 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.20094 177.4
[M+Na]+ 347.18288 184.1
[M+NH4]+ 342.22748 182.2
[M+K]+ 363.15682 180.9
[M-H]- 323.18638 175.6
[M+Na-2H]- 345.16833 176.1
[M]+ 324.19311 177.2
[M]- 324.19421 177.2
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.