CID 86289690

1355681-55-8

Structural Information

Molecular Formula
C18H32O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C18H32O6/c1-13(23-18-16(20)12-15(19)14(2)24-18)10-8-6-4-3-5-7-9-11-17(21)22/h9,11,13-16,18-20H,3-8,10,12H2,1-2H3,(H,21,22)/b11-9+/t13-,14+,15-,16-,18-/m1/s1
InChIKey
KSEGTUNZXFPMMN-RSADRIIDSA-N
Compound name
(E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

344.21988 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22716 185.9
[M+Na]+ 367.20910 187.6
[M-H]- 343.21260 184.2
[M+NH4]+ 362.25370 195.9
[M+K]+ 383.18304 185.7
[M+H-H2O]+ 327.21714 179.3
[M+HCOO]- 389.21808 197.3
[M+CH3COO]- 403.23373 207.9
[M+Na-2H]- 365.19455 181.9
[M]+ 344.21933 187.0
[M]- 344.22043 187.0
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