CID 131820018

Ps(24:0/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C50H90NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H90NO10P/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/h6,8,12,14,18,20,28,30,46-47H,3-5,7,9-11,13,15-17,19,21-27,29,31-45,51H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,14-12-,20-18-,30-28-/t46-,47+/m1/s1
InChIKey
CXRGCZSLXJZOCK-KYFAPSEOSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

895.63025 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.63753 304.9
[M+Na]+ 918.61947 307.3
[M-H]- 894.62297 298.8
[M+NH4]+ 913.66407 312.8
[M+K]+ 934.59341 312.1
[M+H-H2O]+ 878.62751 294.4
[M+HCOO]- 940.62845 297.5
[M+CH3COO]- 954.64410 311.1
[M+Na-2H]- 916.60492 281.7
[M]+ 895.62970 303.1
[M]- 895.63080 303.1
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.