CID 52925543

Ps(18:4(6z,9z,12z,15z)/17:0)

Structural Information

Molecular Formula
C41H72NO10P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/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/C41H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,37-38H,3-4,6,8-10,12,14-16,18,20-21,23,25-36,42H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,19-17-,24-22-/t37-,38+/m1/s1
InChIKey
QOXKUGLROTWRCY-BCUVZCFTSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-[(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

769.4894 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.49668 277.5
[M+Na]+ 792.47862 281.4
[M-H]- 768.48212 274.8
[M+NH4]+ 787.52322 285.5
[M+K]+ 808.45256 282.5
[M+H-H2O]+ 752.48666 267.7
[M+HCOO]- 814.48760 273.5
[M+CH3COO]- 828.50325 288.0
[M+Na-2H]- 790.46407 257.6
[M]+ 769.48885 274.2
[M]- 769.48995 274.2
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.