CID 52925739

Ps(20:4(5z,8z,11z,14z)/17:2(9z,12z))

Structural Information

Molecular Formula
C43H72NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C43H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,26,28,39-40H,3-9,14-15,20,22,24-25,27,29-38,44H2,1-2H3,(H,47,48)(H,49,50)/b12-10-,13-11-,18-16-,19-17-,23-21-,28-26-/t39-,40+/m1/s1
InChIKey
IUCATIZAXKLEKO-LIXBGLLWSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.4894 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.49668 280.2
[M+Na]+ 816.47862 284.9
[M-H]- 792.48212 278.4
[M+NH4]+ 811.52322 288.8
[M+K]+ 832.45256 285.9
[M+H-H2O]+ 776.48666 270.3
[M+HCOO]- 838.48760 277.1
[M+CH3COO]- 852.50325 291.0
[M+Na-2H]- 814.46407 260.5
[M]+ 793.48885 276.8
[M]- 793.48995 276.8
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.