CID 52929796

16:0p/14-hdohe-pe

Structural Information

Molecular Formula
C43H74NO8P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)O
InChI
InChI=1S/C43H74NO8P/c1-3-5-7-9-11-12-13-14-15-18-21-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-20-17-16-19-22-26-30-34-41(45)33-29-25-10-8-6-4-2/h6,8,16-17,22-23,25-27,29-30,32,34,37,41-42,45H,3-5,7,9-15,18-21,24,28,31,33,35-36,38-40,44H2,1-2H3,(H,47,48)/b8-6-,17-16-,26-22-,27-23-,29-25-,34-30+,37-32-/t41?,42-/m1/s1
InChIKey
QHFOWXSGAYXXMA-GBCDHVKLSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.5152 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.52248 275.5
[M+Na]+ 786.50442 279.8
[M-H]- 762.50792 268.9
[M+NH4]+ 781.54902 279.2
[M+K]+ 802.47836 280.4
[M+H-H2O]+ 746.51246 264.2
[M+HCOO]- 808.51340 276.9
[M+CH3COO]- 822.52905 287.0
[M+Na-2H]- 784.48987 254.9
[M]+ 763.51465 270.0
[M]- 763.51575 270.0
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.