CID 52925020

Pe(o-20:0/21:0)

Structural Information

Molecular Formula
C46H94NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C46H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47)43-51-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44,47H2,1-2H3,(H,49,50)/t45-/m1/s1
InChIKey
ZPAHEHCWXXKQHB-WBVITSLISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.6768 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.68408 299.7
[M+Na]+ 826.66602 300.1
[M-H]- 802.66952 284.3
[M+NH4]+ 821.71062 301.0
[M+K]+ 842.63996 304.8
[M+H-H2O]+ 786.67406 288.1
[M+HCOO]- 848.67500 298.1
[M+CH3COO]- 862.69065 302.9
[M+Na-2H]- 824.65147 274.7
[M]+ 803.67625 296.1
[M]- 803.67735 296.1
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.