CID 52925031

Pe(o-16:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C41H78NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,40H,3-10,12,14-16,18,20,23-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-/t40-/m1/s1
InChIKey
RVYVWINSWQNZSR-YNJBXJGBSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.5516 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.55888 277.0
[M+Na]+ 750.54082 280.2
[M-H]- 726.54432 266.1
[M+NH4]+ 745.58542 279.3
[M+K]+ 766.51476 281.4
[M+H-H2O]+ 710.54886 266.1
[M+HCOO]- 772.54980 279.9
[M+CH3COO]- 786.56545 286.3
[M+Na-2H]- 748.52627 255.5
[M]+ 727.55105 272.4
[M]- 727.55215 272.4
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.