CID 52926007

Ps(16:1(9z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C40H68NO10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H68NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,22,24,36-37H,3-4,6,8-10,12,15,19-21,23,25-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,16-14-,18-17-,24-22-/t36-,37+/m1/s1
InChIKey
AVGPWNWPLXGTIW-GDDYTWGQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

753.45807 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.46535 272.5
[M+Na]+ 776.44729 277.2
[M-H]- 752.45079 271.1
[M+NH4]+ 771.49189 280.9
[M+K]+ 792.42123 277.4
[M+H-H2O]+ 736.45533 262.9
[M+HCOO]- 798.45627 269.8
[M+CH3COO]- 812.47192 284.2
[M+Na-2H]- 774.43274 253.5
[M]+ 753.45752 268.9
[M]- 753.45862 268.9
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.