CID 52925528

Ps(18:3(9z,12z,15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C44H70NO10P
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24,28,30,40-41H,3-4,9-10,15-16,20,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t40-,41+/m1/s1
InChIKey
DGTYXDDQXQCXKJ-GWWQVMMWSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

803.47375 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.48103 280.0
[M+Na]+ 826.46297 285.9
[M-H]- 802.46647 279.6
[M+NH4]+ 821.50757 289.4
[M+K]+ 842.43691 286.3
[M+H-H2O]+ 786.47101 270.2
[M+HCOO]- 848.47195 278.3
[M+CH3COO]- 862.48760 291.3
[M+Na-2H]- 824.44842 261.0
[M]+ 803.47320 276.4
[M]- 803.47430 276.4
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.