CID 73448

Spiculisporic acid

Structural Information

Molecular Formula
C17H28O6
SMILES
CCCCCCCCCC[C@H](C(=O)O)[C@@]1(CCC(=O)O1)C(=O)O
InChI
InChI=1S/C17H28O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h13H,2-12H2,1H3,(H,19,20)(H,21,22)/t13-,17+/m1/s1
InChIKey
TUXHHVJPGQUPCF-DYVFJYSZSA-N
Compound name
(2S)-2-[(1S)-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

809
Patents

328.1886 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.19588 180.0
[M+Na]+ 351.17782 184.3
[M+NH4]+ 346.22242 184.2
[M+K]+ 367.15176 181.9
[M-H]- 327.18132 177.4
[M+Na-2H]- 349.16327 178.6
[M]+ 328.18805 179.2
[M]- 328.18915 179.2
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

patents stripe