CID 197649

3-hydroxy-3,5-dihydro ml-236c

Structural Information

Molecular Formula
C18H30O5
SMILES
C[C@H]1[C@@H](C=C2CCCC[C@@H]2[C@H]1CC[C@H](C[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C18H30O5/c1-11-15(7-6-13(19)9-14(20)10-18(22)23)16-5-3-2-4-12(16)8-17(11)21/h8,11,13-17,19-21H,2-7,9-10H2,1H3,(H,22,23)/t11-,13-,14-,15+,16+,17-/m1/s1
InChIKey
XURYLQWHJLNCFX-RLVGIJBXSA-N
Compound name
(3R,5R)-7-[(1R,2R,3S,8aR)-3-hydroxy-2-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

326.20932 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 179.4
[M+Na]+ 349.19854 180.2
[M-H]- 325.20204 176.3
[M+NH4]+ 344.24314 191.3
[M+K]+ 365.17248 177.0
[M+H-H2O]+ 309.20658 173.7
[M+HCOO]- 371.20752 186.9
[M+CH3COO]- 385.22317 203.8
[M+Na-2H]- 347.18399 174.9
[M]+ 326.20877 174.0
[M]- 326.20987 174.0
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.