CID 10935815

106034-49-5

Structural Information

Molecular Formula
C18H30O4
SMILES
CC/C=C\C[C@H]1[C@@H](O1)[C@@H](/C=C\CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h3,9-10,12,15-16,18-19H,2,4-8,11,13-14H2,1H3,(H,20,21)/b9-3-,12-10-/t15-,16+,18+/m1/s1
InChIKey
XHMGEKKHSKIGMI-BDBJOHPESA-N
Compound name
(Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.221696 176.5
[M+Na]+ 333.203638 181.5
[M-H]- 309.207144 177.7
[M+NH4]+ 328.248243 184.4
[M+K]+ 349.177578 176.7
[M+H-H2O]+ 293.211680 169.5
[M+HCOO]- 355.212621 192.5
[M+CH3COO]- 369.228271 205.7
[M+Na-2H]- 331.189086 175.4
[M]+ 310.21387142 183.1
[M]- 310.21496858 183.1
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.