CID 52925951

Ps(22:6(4z,7z,10z,13z,16z,19z)/21:0)

Structural Information

Molecular Formula
C49H84NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C49H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(51)57-42-45(43-58-61(55,56)59-44-46(50)49(53)54)60-48(52)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,45-46H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-44,50H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-/t45-,46+/m1/s1
InChIKey
BBTUBQHEQYTODF-IEXOCICWSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

877.5833 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.59058 298.3
[M+Na]+ 900.57252 302.0
[M-H]- 876.57602 294.3
[M+NH4]+ 895.61712 306.9
[M+K]+ 916.54646 305.5
[M+H-H2O]+ 860.58056 287.9
[M+HCOO]- 922.58150 293.0
[M+CH3COO]- 936.59715 306.4
[M+Na-2H]- 898.55797 276.4
[M]+ 877.58275 295.9
[M]- 877.58385 295.9
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

patents stripe