CID 52925500

Ps(18:3(6z,9z,12z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C44H70NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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/h5,7,11-14,17-19,21-22,24-25,27-28,30,40-41H,3-4,6,8-10,15-16,20,23,26,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t40-,41+/m1/s1
InChIKey
QRFBEIJPNINICJ-AGTUSYMISA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
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 278.2
[M+Na]+ 826.46297 284.0
[M+NH4]+ 821.50757 284.9
[M+K]+ 842.43691 285.1
[M-H]- 802.46647 276.7
[M+Na-2H]- 824.44842 280.5
[M]+ 803.47320 279.9
[M]- 803.47430 279.9
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.