CID 52925736

Ps(20:4(5z,8z,11z,14z)/16:1(9z))

Structural Information

Molecular Formula
C42H72NO10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C42H72NO10P/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/h11,13-14,16-18,20,22,25,27,38-39H,3-10,12,15,19,21,23-24,26,28-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,16-14-,18-17-,22-20-,27-25-/t38-,39+/m1/s1
InChIKey
NNEQNJVWFDXEJC-CEJZXFFHSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

781.4894 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.49668 278.8
[M+Na]+ 804.47862 283.1
[M-H]- 780.48212 276.6
[M+NH4]+ 799.52322 287.1
[M+K]+ 820.45256 284.2
[M+H-H2O]+ 764.48666 269.0
[M+HCOO]- 826.48760 275.3
[M+CH3COO]- 840.50325 289.5
[M+Na-2H]- 802.46407 259.0
[M]+ 781.48885 275.4
[M]- 781.48995 275.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.