CID 131820015

Ps(24:0/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C50H92NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C50H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h18,20,28,30,34,36,46-47H,3-17,19,21-27,29,31-33,35,37-45,51H2,1-2H3,(H,54,55)(H,56,57)/b20-18-,30-28-,36-34-/t46-,47+/m1/s1
InChIKey
PUULDGHLTSYLMK-IDLOSQCXSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

897.6459 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.65318 306.9
[M+Na]+ 920.63512 308.6
[M-H]- 896.63862 300.0
[M+NH4]+ 915.67972 314.5
[M+K]+ 936.60906 314.0
[M+H-H2O]+ 880.64316 296.3
[M+HCOO]- 942.64410 298.6
[M+CH3COO]- 956.65975 312.1
[M+Na-2H]- 918.62057 283.2
[M]+ 897.64535 305.3
[M]- 897.64645 305.3
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.