CID 171119449

Canangalia c

Structural Information

Molecular Formula
C17H28O6
SMILES
CC(C(=O)O[C@H](CC/C=C/CC/C=C/C(=O)OC)C(C)(C)O)O
InChI
InChI=1S/C17H28O6/c1-13(18)16(20)23-14(17(2,3)21)11-9-7-5-6-8-10-12-15(19)22-4/h5,7,10,12-14,18,21H,6,8-9,11H2,1-4H3/b7-5+,12-10+/t13?,14-/m1/s1
InChIKey
JOHZQAVFHKLUMH-UFNCYJSYSA-N
Compound name
methyl (2E,6E,10R)-11-hydroxy-10-(2-hydroxypropanoyloxy)-11-methyldodeca-2,6-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1886 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.19588 180.7
[M+Na]+ 351.17782 183.2
[M-H]- 327.18132 176.8
[M+NH4]+ 346.22242 184.9
[M+K]+ 367.15176 181.6
[M+H-H2O]+ 311.18586 175.3
[M+HCOO]- 373.18680 188.3
[M+CH3COO]- 387.20245 204.7
[M+Na-2H]- 349.16327 177.5
[M]+ 328.18805 184.9
[M]- 328.18915 184.9
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

No patent data available for this compound.