CID 52925906

Ps(22:4(7z,10z,13z,16z)/17:1(9z))

Structural Information

Molecular Formula
C45H78NO10P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C45H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,21-22,25-26,41-42H,3-10,12,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,18-16-,19-17-,22-21-,26-25-/t41-,42+/m1/s1
InChIKey
XQKWVYZBDSJQMQ-OJOHDAOBSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

823.5363 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.54358 288.0
[M+Na]+ 846.52552 291.9
[M-H]- 822.52902 284.7
[M+NH4]+ 841.57012 296.3
[M+K]+ 862.49946 294.2
[M+H-H2O]+ 806.53356 278.0
[M+HCOO]- 868.53450 283.4
[M+CH3COO]- 882.55015 297.3
[M+Na-2H]- 844.51097 267.1
[M]+ 823.53575 285.2
[M]- 823.53685 285.2
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.