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 178.1
[M+Na]+ 347.18288 179.9
[M-H]- 323.18638 175.5
[M+NH4]+ 342.22748 190.2
[M+K]+ 363.15682 176.5
[M+H-H2O]+ 307.19092 172.2
[M+HCOO]- 369.19186 187.0
[M+CH3COO]- 383.20751 203.4
[M+Na-2H]- 345.16833 174.5
[M]+ 324.19311 174.1
[M]- 324.19421 174.1
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.