CID 52925926

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

Structural Information

Molecular Formula
C50H82NO10P
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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C50H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,46-47H,3-10,15-16,21-22,27-28,33-45,51H2,1-2H3,(H,54,55)(H,56,57)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t46-,47+/m1/s1
InChIKey
ZSNSYIKKJVPKSL-NEPPKNBOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2,3-bis[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.5676 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.57488 298.3
[M+Na]+ 910.55682 303.5
[M+NH4]+ 905.60142 304.8
[M+K]+ 926.53076 305.7
[M-H]- 886.56032 294.8
[M+Na-2H]- 908.54227 298.6
[M]+ 887.56705 299.6
[M]- 887.56815 299.6
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

No patent data available for this compound.