CID 134716711

Dihydro-ml-236c carboxylate

Structural Information

Molecular Formula
C18H30O4
SMILES
C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1CC[C@H](C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C18H30O4/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-14(19)10-15(20)11-18(21)22/h6-7,12-17,19-20H,2-5,8-11H2,1H3,(H,21,22)/t12-,13+,14+,15+,16-,17-/m0/s1
InChIKey
SCRFTRABHSKSMO-MDOLAMBHSA-N
Compound name
(3R,5R)-7-[(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.221696 177.0
[M+Na]+ 333.203638 177.5
[M-H]- 309.207144 175.1
[M+NH4]+ 328.248243 190.2
[M+K]+ 349.177578 174.3
[M+H-H2O]+ 293.211680 171.0
[M+HCOO]- 355.212621 185.9
[M+CH3COO]- 369.228271 202.4
[M+Na-2H]- 331.189086 173.5
[M]+ 310.21387142 171.5
[M]- 310.21496858 171.5
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.