CID 52924527

Pe(20:0/15:1(9z))

Structural Information

Molecular Formula
C40H78NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCC
InChI
InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h12,14,38H,3-11,13,15-37,41H2,1-2H3,(H,44,45)/b14-12-/t38-/m1/s1
InChIKey
JKHQTZMKVBKZIT-PKANKXGDSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.5465 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.55378 278.7
[M+Na]+ 754.53572 281.5
[M-H]- 730.53922 269.5
[M+NH4]+ 749.58032 283.1
[M+K]+ 770.50966 283.1
[M+H-H2O]+ 714.54376 268.6
[M+HCOO]- 776.54470 278.6
[M+CH3COO]- 790.56035 287.0
[M+Na-2H]- 752.52117 257.3
[M]+ 731.54595 275.1
[M]- 731.54705 275.1
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.