CID 52926197

Ps(p-16:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C40H70NO9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H70NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(42)50-37(35-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,31,33,37-38H,3-4,6,8-10,12,14-16,18,20-21,23,25-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,19-17-,24-22-,33-31-/t37-,38+/m1/s1
InChIKey
OTHBGHPERSHFPH-MBPMUYRGSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.4788 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.48608 270.7
[M+Na]+ 762.46802 274.8
[M-H]- 738.47152 266.3
[M+NH4]+ 757.51262 276.4
[M+K]+ 778.44196 275.1
[M+H-H2O]+ 722.47606 260.3
[M+HCOO]- 784.47700 269.7
[M+CH3COO]- 798.49265 283.1
[M+Na-2H]- 760.45347 251.0
[M]+ 739.47825 266.1
[M]- 739.47935 266.1
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

No patent data available for this compound.