CID 52925758

Ps(20:5(5z,8z,11z,14z,17z)/12:0)

Structural Information

Molecular Formula
C38H64NO10P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22-23,34-35H,3-4,6,8-10,12,14,17,20-21,24-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,13-11-,16-15-,19-18-,23-22-/t34-,35+/m1/s1
InChIKey
FBWAVIDBZKJEKS-FHPNQFJXSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.42676 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.43404 266.1
[M+Na]+ 748.41598 271.2
[M-H]- 724.41948 265.5
[M+NH4]+ 743.46058 274.6
[M+K]+ 764.38992 270.6
[M+H-H2O]+ 708.42402 256.7
[M+HCOO]- 770.42496 264.3
[M+CH3COO]- 784.44061 278.9
[M+Na-2H]- 746.40143 247.9
[M]+ 725.42621 262.3
[M]- 725.42731 262.3
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.