CID 52925766

Ps(20:5(5z,8z,11z,14z,17z)/17:0)

Structural Information

Molecular Formula
C43H74NO10P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/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/C43H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,26,28,39-40H,3-4,6,8-10,12,14-16,18,20,22,24-25,27,29-38,44H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,23-21-,28-26-/t39-,40+/m1/s1
InChIKey
BMUOPPXVPQIYQV-BYULPDFWSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.505 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.51228 281.9
[M+Na]+ 818.49422 286.1
[M-H]- 794.49772 279.3
[M+NH4]+ 813.53882 290.2
[M+K]+ 834.46816 287.5
[M+H-H2O]+ 778.50226 272.0
[M+HCOO]- 840.50320 278.0
[M+CH3COO]- 854.51885 292.1
[M+Na-2H]- 816.47967 261.7
[M]+ 795.50445 278.7
[M]- 795.50555 278.7
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.