CID 54736482

(2e,4r,5s)-2,3,4,5-tetrahydroxy-6-(palmitoyloxy)hex-2-enoic acid

Structural Information

Molecular Formula
C22H40O8
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H](/C(=C(\C(=O)O)/O)/O)O)O
InChI
InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1
InChIKey
XWTWKBKNEMLBKW-KCWNHAIFSA-N
Compound name
(Z,4R,5S)-6-hexadecanoyloxy-2,3,4,5-tetrahydroxyhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2723 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.27958 208.4
[M+Na]+ 455.26152 211.4
[M-H]- 431.26502 204.6
[M+NH4]+ 450.30612 208.6
[M+K]+ 471.23546 208.7
[M+H-H2O]+ 415.26956 207.3
[M+HCOO]- 477.27050 202.5
[M+CH3COO]- 491.28615 220.4
[M+Na-2H]- 453.24697 196.2
[M]+ 432.27175 203.7
[M]- 432.27285 203.7
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.