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

812
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 180.2
[M+Na]+ 351.17782 182.6
[M-H]- 327.18132 179.9
[M+NH4]+ 346.22242 194.6
[M+K]+ 367.15176 181.6
[M+H-H2O]+ 311.18586 175.3
[M+HCOO]- 373.18680 194.6
[M+CH3COO]- 387.20245 204.3
[M+Na-2H]- 349.16327 177.7
[M]+ 328.18805 183.0
[M]- 328.18915 183.0
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

patents stripe