CID 131822058

Pa(22:0/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C45H83O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C45H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20,26,28,32,34,43H,3-17,19,21-25,27,29-31,33,35-42H2,1-2H3,(H2,48,49,50)/b20-18-,28-26-,34-32-/t43-/m1/s1
InChIKey
HVLCMPAXWMMLFW-ARKSXNKMSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

782.5826 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.58988 287.8
[M+Na]+ 805.57182 289.0
[M-H]- 781.57532 276.1
[M+NH4]+ 800.61642 292.4
[M+K]+ 821.54576 293.1
[M+H-H2O]+ 765.57986 277.6
[M+HCOO]- 827.58080 288.5
[M+CH3COO]- 841.59645 290.9
[M+Na-2H]- 803.55727 265.3
[M]+ 782.58205 286.2
[M]- 782.58315 286.2
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.