CID 52925301

Ps(15:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C43H70NO10P
SMILES
CCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23,25,29,31,39-40H,3-4,6,8-10,15-16,19,22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,31-29-/t39-,40+/m1/s1
InChIKey
QMQNDBQDBDFQPX-QAMOFDFQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.47375 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.48103 278.5
[M+Na]+ 814.46297 283.9
[M-H]- 790.46647 277.6
[M+NH4]+ 809.50757 287.5
[M+K]+ 830.43691 284.4
[M+H-H2O]+ 774.47101 268.8
[M+HCOO]- 836.47195 276.4
[M+CH3COO]- 850.48760 289.8
[M+Na-2H]- 812.44842 259.3
[M]+ 791.47320 274.9
[M]- 791.47430 274.9
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.