CID 131819825

Ps(20:3(5z,8z,11z)/16:0)

Structural Information

Molecular Formula
C42H76NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,20,22,25,27,38-39H,3-16,19,21,23-24,26,28-37,43H2,1-2H3,(H,46,47)(H,48,49)/b18-17-,22-20-,27-25-/t38-,39+/m1/s1
InChIKey
QFOXWXWZJUFJDK-CSCPVMQCSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-hexadecanoyloxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.5207 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.52798 282.6
[M+Na]+ 808.50992 285.6
[M-H]- 784.51342 278.7
[M+NH4]+ 803.55452 290.2
[M+K]+ 824.48386 287.7
[M+H-H2O]+ 768.51796 272.6
[M+HCOO]- 830.51890 277.4
[M+CH3COO]- 844.53455 291.8
[M+Na-2H]- 806.49537 261.7
[M]+ 785.52015 279.6
[M]- 785.52125 279.6
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.