CID 52925781

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

Structural Information

Molecular Formula
C46H70NO10P
SMILES
CC/C=C\C/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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,42-43H,3-4,9-10,15-16,21-22,27-28,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t42-,43+/m1/s1
InChIKey
PHEUTLICINKDEC-JQNWBSEYSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

827.47375 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.48103 283.2
[M+Na]+ 850.46297 289.9
[M-H]- 826.46647 283.7
[M+NH4]+ 845.50757 293.2
[M+K]+ 866.43691 290.3
[M+H-H2O]+ 810.47101 273.4
[M+HCOO]- 872.47195 282.5
[M+CH3COO]- 886.48760 294.3
[M+Na-2H]- 848.44842 264.4
[M]+ 827.47320 279.5
[M]- 827.47430 279.5
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.