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]+ 299.18528 171.0
[M+Na]+ 321.16722 174.8
[M-H]- 297.17072 174.4
[M+NH4]+ 316.21182 184.5
[M+K]+ 337.14116 175.2
[M+H-H2O]+ 281.17526 165.3
[M+HCOO]- 343.17620 181.7
[M+CH3COO]- 357.19185 200.3
[M+Na-2H]- 319.15267 171.6
[M]+ 298.17745 169.0
[M]- 298.17855 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.