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]+ 327.216596 179.4
[M+Na]+ 349.198538 180.2
[M-H]- 325.202044 176.3
[M+NH4]+ 344.243143 191.3
[M+K]+ 365.172478 177.0
[M+H-H2O]+ 309.206580 173.7
[M+HCOO]- 371.207521 186.9
[M+CH3COO]- 385.223171 203.8
[M+Na-2H]- 347.183986 174.9
[M]+ 326.20877142 174.0
[M]- 326.20986858 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.