CID 52925062

Pe(p-16:0/21:0)

Structural Information

Molecular Formula
C42H84NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C42H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h34,37,41H,3-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b37-34-/t41-/m1/s1
InChIKey
RHQLPOJVVIFVBZ-IIKIFWEUSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.5985 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.60578 284.7
[M+Na]+ 768.58772 286.4
[M-H]- 744.59122 271.7
[M+NH4]+ 763.63232 286.4
[M+K]+ 784.56166 289.0
[M+H-H2O]+ 728.59576 273.6
[M+HCOO]- 790.59670 285.4
[M+CH3COO]- 804.61235 291.3
[M+Na-2H]- 766.57317 261.7
[M]+ 745.59795 280.5
[M]- 745.59905 280.5
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.