CID 52925191

Ps(13:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C37H64NO10P
SMILES
CCCCCCCCCCCCC(=O)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/C37H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,33-34H,3-4,6,8-10,12,14-15,18,20,22-32,38H2,1-2H3,(H,41,42)(H,43,44)/b7-5-,13-11-,17-16-,21-19-/t33-,34+/m1/s1
InChIKey
OCNFGCPYQYUJSA-ZHGPMTGKSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

713.42676 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.43404 264.7
[M+Na]+ 736.41598 269.3
[M-H]- 712.41948 263.6
[M+NH4]+ 731.46058 272.8
[M+K]+ 752.38992 268.8
[M+H-H2O]+ 696.42402 255.4
[M+HCOO]- 758.42496 262.4
[M+CH3COO]- 772.44061 277.4
[M+Na-2H]- 734.40143 246.4
[M]+ 713.42621 260.9
[M]- 713.42731 260.9
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