CID 131819758

Ps(18:1(11z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C46H80NO10P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21-22,26,28,42-43H,3-10,12,15,18,20,23-25,27,29-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,16-14-,19-17-,22-21-,28-26-/t42-,43+/m1/s1
InChIKey
JPGAQHMSNJRAOZ-DPGZXPGXSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.552 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.55928 291.1
[M+Na]+ 860.54122 294.7
[M-H]- 836.54472 287.4
[M+NH4]+ 855.58582 299.4
[M+K]+ 876.51516 297.5
[M+H-H2O]+ 820.54926 280.9
[M+HCOO]- 882.55020 286.1
[M+CH3COO]- 896.56585 299.9
[M+Na-2H]- 858.52667 269.8
[M]+ 837.55145 288.4
[M]- 837.55255 288.4
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.