CID 52925021

Pe(o-20:0/22:1(11z))

Structural Information

Molecular Formula
C47H94NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C47H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h21,23,46H,3-20,22,24-45,48H2,1-2H3,(H,50,51)/b23-21-/t46-/m1/s1
InChIKey
MTCSKKIYPTWSEX-CRPILRSJSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

815.6768 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.68408 300.4
[M+Na]+ 838.66602 301.3
[M-H]- 814.66952 285.5
[M+NH4]+ 833.71062 302.0
[M+K]+ 854.63996 305.9
[M+H-H2O]+ 798.67406 288.8
[M+HCOO]- 860.67500 299.2
[M+CH3COO]- 874.69065 304.4
[M+Na-2H]- 836.65147 275.5
[M]+ 815.67625 296.7
[M]- 815.67735 296.7
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.