CID 131819849

Ps(20:3(5z,8z,11z)/24:1(15z))

Structural Information

Molecular Formula
C50H90NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C50H90NO10P/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/h17-20,27,29,33,35,46-47H,3-16,21-26,28,30-32,34,36-45,51H2,1-2H3,(H,54,55)(H,56,57)/b19-17-,20-18-,29-27-,35-33-/t46-,47+/m1/s1
InChIKey
IXTXAXADQYRBSX-YSQZOPRESA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

895.63025 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.63753 306.2
[M+Na]+ 918.61947 309.6
[M+NH4]+ 913.66407 312.7
[M+K]+ 934.59341 312.3
[M-H]- 894.62297 299.6
[M+Na-2H]- 916.60492 304.9
[M]+ 895.62970 306.4
[M]- 895.63080 306.4
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.