CID 134716714

Ml-236c carboxylate

Structural Information

Molecular Formula
C18H28O4
SMILES
C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@H](C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C18H28O4/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-14(19)10-15(20)11-18(21)22/h4,6-7,12,14-17,19-20H,2-3,5,8-11H2,1H3,(H,21,22)/t12-,14+,15+,16-,17-/m0/s1
InChIKey
AZCVVNXOMBSHNP-WFKFIOEPSA-N
Compound name
(3R,5R)-7-[(1S,2S,8aR)-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

308.19876 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.206036 175.7
[M+Na]+ 331.187978 177.1
[M-H]- 307.191484 174.1
[M+NH4]+ 326.232583 189.0
[M+K]+ 347.161918 173.7
[M+H-H2O]+ 291.196020 169.5
[M+HCOO]- 353.196961 186.0
[M+CH3COO]- 367.212611 202.0
[M+Na-2H]- 329.173426 173.0
[M]+ 308.19821142 171.6
[M]- 308.19930858 171.6
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.