CID 52925920

Ps(42:8)

Structural Information

Molecular Formula
C48H78NO10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,32,34,44-45H,3-10,15-16,21,23,25,30-31,33,35-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t44-,45+/m1/s1
InChIKey
VYIWQQWAQYOOKU-WIVNPGDUSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

859.5363 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.54358 292.0
[M+Na]+ 882.52552 297.2
[M-H]- 858.52902 290.1
[M+NH4]+ 877.57012 301.3
[M+K]+ 898.49946 299.3
[M+H-H2O]+ 842.53356 281.9
[M+HCOO]- 904.53450 288.8
[M+CH3COO]- 918.55015 301.7
[M+Na-2H]- 880.51097 271.5
[M]+ 859.53575 289.1
[M]- 859.53685 289.1
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