CID 131819864

Ps(20:4(5z,8z,11z,14z)/24:1(15z))

Structural Information

Molecular Formula
C50H88NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C50H88NO10P/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/h12,14,17-20,27,29,33,35,46-47H,3-11,13,15-16,21-26,28,30-32,34,36-45,51H2,1-2H3,(H,54,55)(H,56,57)/b14-12-,19-17-,20-18-,29-27-,35-33-/t46-,47+/m1/s1
InChIKey
OZWZNWILMKQYDR-YIJQGNIDSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

893.61456 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.62184 303.0
[M+Na]+ 916.60378 306.0
[M-H]- 892.60728 297.8
[M+NH4]+ 911.64838 311.2
[M+K]+ 932.57772 310.4
[M+H-H2O]+ 876.61182 292.5
[M+HCOO]- 938.61276 296.5
[M+CH3COO]- 952.62841 310.0
[M+Na-2H]- 914.58923 280.3
[M]+ 893.61401 301.0
[M]- 893.61511 301.0
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.