CID 52924700

Pe(21:0/18:1(9z))

Structural Information

Molecular Formula
C44H86NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C44H86NO8P/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/h18,22,42H,3-17,19-21,23-41,45H2,1-2H3,(H,48,49)/b22-18-/t42-/m1/s1
InChIKey
WYPHFJFDOOPRTG-XTVGXQPOSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.60913 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.61641 291.5
[M+Na]+ 810.59835 293.5
[M-H]- 786.60185 280.7
[M+NH4]+ 805.64295 295.8
[M+K]+ 826.57229 296.8
[M+H-H2O]+ 770.60639 281.0
[M+HCOO]- 832.60733 289.8
[M+CH3COO]- 846.62298 297.6
[M+Na-2H]- 808.58380 268.5
[M]+ 787.60858 288.3
[M]- 787.60968 288.3
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.