CID 131820045

Ps(24:1(15z)/22:0)

Structural Information

Molecular Formula
C52H100NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C52H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(54)60-45-48(46-61-64(58,59)62-47-49(53)52(56)57)63-51(55)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,48-49H,3-16,18,20-47,53H2,1-2H3,(H,56,57)(H,58,59)/b19-17-/t48-,49+/m1/s1
InChIKey
QSFXLHSKWSAYKX-DXNCVFAYSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.7085 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.71578 317.0
[M+Na]+ 952.69772 317.2
[M-H]- 928.70122 307.7
[M+NH4]+ 947.74232 324.0
[M+K]+ 968.67166 324.3
[M+H-H2O]+ 912.70576 306.1
[M+HCOO]- 974.70670 306.3
[M+CH3COO]- 988.72235 319.0
[M+Na-2H]- 950.68317 291.6
[M]+ 929.70795 316.3
[M]- 929.70905 316.3
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.