CID 52925914

Ps(22:4(7z,10z,13z,16z)/19:0)

Structural Information

Molecular Formula
C47H84NO10P
SMILES
CCCCCCCCCCCCCCCCCCC(=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/C47H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,43-44H,3-10,12,14-16,18,20-21,24-25,27,29-42,48H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-,23-22-,28-26-/t43-,44+/m1/s1
InChIKey
VTBGAHYENJLCID-IBZPFYEISA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

853.5833 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.59058 296.0
[M+Na]+ 876.57252 298.8
[M-H]- 852.57602 291.0
[M+NH4]+ 871.61712 303.9
[M+K]+ 892.54646 302.5
[M+H-H2O]+ 836.58056 285.7
[M+HCOO]- 898.58150 289.7
[M+CH3COO]- 912.59715 303.5
[M+Na-2H]- 874.55797 273.8
[M]+ 853.58275 293.6
[M]- 853.58385 293.6
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