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

4
References

825
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

literature stripe

Patent stripe

patents stripe