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]+ 309.20604 175.7
[M+Na]+ 331.18798 177.1
[M-H]- 307.19148 174.1
[M+NH4]+ 326.23258 189.0
[M+K]+ 347.16192 173.7
[M+H-H2O]+ 291.19602 169.5
[M+HCOO]- 353.19696 186.0
[M+CH3COO]- 367.21261 202.0
[M+Na-2H]- 329.17343 173.0
[M]+ 308.19821 171.6
[M]- 308.19931 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.