CID 145998868

(3s,4s,5s)-4,5-dihydroxy-3-[(7z,9e)-11-hydroxyhexadeca-7,9-dienyl]-5-(hydroxymethyl)tetrahydrofuran-2-one

Structural Information

Molecular Formula
C21H36O6
SMILES
CCCCCC(/C=C/C=C\CCCCCC[C@H]1[C@@H]([C@@](OC1=O)(CO)O)O)O
InChI
InChI=1S/C21H36O6/c1-2-3-10-13-17(23)14-11-8-6-4-5-7-9-12-15-18-19(24)21(26,16-22)27-20(18)25/h6,8,11,14,17-19,22-24,26H,2-5,7,9-10,12-13,15-16H2,1H3/b8-6-,14-11+/t17?,18-,19-,21-/m0/s1
InChIKey
FXUGAUVKVDFMTN-UNYQEBHGSA-N
Compound name
(3S,4S,5S)-4,5-dihydroxy-3-[(7Z,9E)-11-hydroxyhexadeca-7,9-dienyl]-5-(hydroxymethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.2512 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.25848 196.6
[M+Na]+ 407.24042 198.8
[M-H]- 383.24392 193.4
[M+NH4]+ 402.28502 208.1
[M+K]+ 423.21436 194.2
[M+H-H2O]+ 367.24846 191.7
[M+HCOO]- 429.24940 208.6
[M+CH3COO]- 443.26505 211.1
[M+Na-2H]- 405.22587 192.4
[M]+ 384.25065 199.1
[M]- 384.25175 199.1
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

No patent data available for this compound.