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]+ 311.22170 177.0
[M+Na]+ 333.20364 177.5
[M-H]- 309.20714 175.1
[M+NH4]+ 328.24824 190.2
[M+K]+ 349.17758 174.3
[M+H-H2O]+ 293.21168 171.0
[M+HCOO]- 355.21262 185.9
[M+CH3COO]- 369.22827 202.4
[M+Na-2H]- 331.18909 173.5
[M]+ 310.21387 171.5
[M]- 310.21497 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.