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]+ 433.279576 208.4
[M+Na]+ 455.261518 211.4
[M-H]- 431.265024 204.6
[M+NH4]+ 450.306123 208.6
[M+K]+ 471.235458 208.7
[M+H-H2O]+ 415.269560 207.3
[M+HCOO]- 477.270501 202.5
[M+CH3COO]- 491.286151 220.4
[M+Na-2H]- 453.246966 196.2
[M]+ 432.27175142 203.7
[M]- 432.27284858 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.