CID 165415733

Hexcer(d18:2/24:1)

Structural Information

Molecular Formula
C48H89NO8
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C48H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h8,10,17-18,35,37,41-43,45-48,50-51,53-55H,3-7,9,11-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b10-8-,18-17-,37-35+/t41-,42+,43+,45-,46?,47?,48+/m0/s1
InChIKey
WYTRSDHGWSSQLK-CCTKXEACSA-N
Compound name
(Z)-N-[(2S,3R,4E,14Z)-3-hydroxy-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,14-dien-2-yl]tetracos-15-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.6588 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.66608 296.3
[M+Na]+ 830.64802 298.2
[M-H]- 806.65152 286.2
[M+NH4]+ 825.69262 292.7
[M+K]+ 846.62196 301.5
[M+H-H2O]+ 790.65606 293.0
[M+HCOO]- 852.65700 296.7
[M+CH3COO]- 866.67265 297.2
[M+Na-2H]- 828.63347 273.0
[M]+ 807.65825 289.7
[M]- 807.65935 289.7
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.