CID 52925761

Ps(20:5(5z,8z,11z,14z,17z)/14:1(9z))

Structural Information

Molecular Formula
C40H66NO10P
SMILES
CCCC/C=C\CCCCCCCC(=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/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,23,25,36-37H,3-4,6,8-9,14-15,18,21-22,24,26-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,12-10-,13-11-,17-16-,20-19-,25-23-/t36-,37+/m1/s1
InChIKey
ODPTYZUWFNKQBT-CNRZZVPBSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

751.44244 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.44972 270.8
[M+Na]+ 774.43166 276.1
[M-H]- 750.43516 270.2
[M+NH4]+ 769.47626 279.5
[M+K]+ 790.40560 275.9
[M+H-H2O]+ 734.43970 261.3
[M+HCOO]- 796.44064 269.0
[M+CH3COO]- 810.45629 283.0
[M+Na-2H]- 772.41711 252.3
[M]+ 751.44189 267.0
[M]- 751.44299 267.0
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.