CID 52924703

Pe(21:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C44H82NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,42H,3-5,7,9-11,13,15-17,19-21,23-41,45H2,1-2H3,(H,48,49)/b8-6-,14-12-,22-18-/t42-/m1/s1
InChIKey
ADHWANPCIRKWRZ-BNSBBXAHSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.5778 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.58508 287.2
[M+Na]+ 806.56702 290.5
[M-H]- 782.57052 278.2
[M+NH4]+ 801.61162 292.2
[M+K]+ 822.54096 292.9
[M+H-H2O]+ 766.57506 276.8
[M+HCOO]- 828.57600 287.3
[M+CH3COO]- 842.59165 295.2
[M+Na-2H]- 804.55247 265.3
[M]+ 783.57725 283.6
[M]- 783.57835 283.6
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.