CID 656761

Lactobacillic acid

Structural Information

Molecular Formula
C19H36O2
SMILES
CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O
InChI
InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1
InChIKey
IJKRDVKGCQRKBI-ZWKOTPCHSA-N
Compound name
10-[(1R,2S)-2-hexylcyclopropyl]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

550
Patents

296.27155 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.27883 176.1
[M+Na]+ 319.26077 180.6
[M-H]- 295.26427 177.6
[M+NH4]+ 314.30537 186.6
[M+K]+ 335.23471 175.5
[M+H-H2O]+ 279.26881 168.9
[M+HCOO]- 341.26975 194.4
[M+CH3COO]- 355.28540 209.1
[M+Na-2H]- 317.24622 175.0
[M]+ 296.27100 183.4
[M]- 296.27210 183.4
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