CID 52926052

Ps(22:0/18:1(9z))

Structural Information

Molecular Formula
C46H88NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18,23,42-43H,3-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/b23-18-/t42-,43+/m1/s1
InChIKey
KFQGFVMICAOVBD-HOFUCYGESA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

845.61456 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.62184 299.4
[M+Na]+ 868.60378 301.8
[M+NH4]+ 863.64838 306.0
[M+K]+ 884.57772 304.2
[M-H]- 844.60728 291.8
[M+Na-2H]- 866.58923 298.0
[M]+ 845.61401 299.0
[M]- 845.61511 299.0
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

patents stripe