CID 131819788

Ps(18:3(9z,12z,15z)/22:1(13z))

Structural Information

Molecular Formula
C46H82NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C46H82NO10P/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/h6,8,12,14,17-19,23,42-43H,3-5,7,9-11,13,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,14-12-,19-17-,23-18-/t42-,43+/m1/s1
InChIKey
JTHBYNOIKKWJHZ-BQGXLUQKSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

839.5676 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.57488 293.3
[M+Na]+ 862.55682 297.1
[M+NH4]+ 857.60142 299.9
[M+K]+ 878.53076 299.1
[M-H]- 838.56032 288.0
[M+Na-2H]- 860.54227 293.2
[M]+ 839.56705 293.7
[M]- 839.56815 293.7
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.