CID 139597700

Dtxsid501029456

Structural Information

Molecular Formula
C16H26O5
SMILES
CC[C@@H](C)C1[C@@H](C=C[C@]2(O1)C[C@@H](C[C@H](O2)CC(=O)O)O)C
InChI
InChI=1S/C16H26O5/c1-4-10(2)15-11(3)5-6-16(21-15)9-12(17)7-13(20-16)8-14(18)19/h5-6,10-13,15,17H,4,7-9H2,1-3H3,(H,18,19)/t10-,11-,12-,13+,15?,16+/m1/s1
InChIKey
WPUOTAFLLXNDCT-DBRWDGDCSA-N
Compound name
2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

298.178 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.185276 171.0
[M+Na]+ 321.167218 174.8
[M-H]- 297.170724 174.4
[M+NH4]+ 316.211823 184.5
[M+K]+ 337.141158 175.2
[M+H-H2O]+ 281.175260 165.3
[M+HCOO]- 343.176201 181.7
[M+CH3COO]- 357.191851 200.3
[M+Na-2H]- 319.152666 171.6
[M]+ 298.17745142 169.0
[M]- 298.17854858 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.