CID 139200424

(3e,5s,8r,14r)-5,8-dihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCC[C@@H]1CCCCC[C@H](CC[C@@H](/C=C/C(=O)O1)O)O
InChI
InChI=1S/C18H32O4/c1-2-3-5-9-17-10-7-4-6-8-15(19)11-12-16(20)13-14-18(21)22-17/h13-17,19-20H,2-12H2,1H3/b14-13+/t15-,16+,17-/m1/s1
InChIKey
VRPUHTPIOQTOFJ-IEIGRNHOSA-N
Compound name
(3E,5S,8R,14R)-5,8-dihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.23007 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 176.5
[M+Na]+ 335.21929 178.6
[M-H]- 311.22279 175.2
[M+NH4]+ 330.26389 185.7
[M+K]+ 351.19323 177.1
[M+H-H2O]+ 295.22733 173.7
[M+HCOO]- 357.22827 188.7
[M+CH3COO]- 371.24392 195.1
[M+Na-2H]- 333.20474 174.4
[M]+ 312.22952 169.2
[M]- 312.23062 169.2
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.