CID 131819897

Ps(20:5(5z,8z,11z,14z,17z)/24:1(15z))

Structural Information

Molecular Formula
C50H86NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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/C50H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(53)61-46(44-59-62(56,57)60-45-47(51)50(54)55)43-58-48(52)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,46-47H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-45,51H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,14-12-,19-17-,20-18-,29-27-,35-33-/t46-,47+/m1/s1
InChIKey
FOTMSGBMIAOTKX-HZUUBYNUSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.59894 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.60622 301.2
[M+Na]+ 914.58816 304.8
[M-H]- 890.59166 296.8
[M+NH4]+ 909.63276 309.8
[M+K]+ 930.56210 308.7
[M+H-H2O]+ 874.59620 290.8
[M+HCOO]- 936.59714 295.5
[M+CH3COO]- 950.61279 309.0
[M+Na-2H]- 912.57361 279.0
[M]+ 891.59839 299.0
[M]- 891.59949 299.0
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.