CID 131820051

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

Structural Information

Molecular Formula
C54H102NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C54H102NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)62-47-50(48-63-66(60,61)64-49-51(55)54(58)59)65-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,50-51H,3-16,21-49,55H2,1-2H3,(H,58,59)(H,60,61)/b19-17-,20-18-/t50-,51+/m1/s1
InChIKey
PHOVBVVOVGLWCT-YCHNHLRVSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2,3-bis[[(Z)-tetracos-15-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

955.7241 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.73138 320.6
[M+Na]+ 978.71332 321.1
[M-H]- 954.71682 311.4
[M+NH4]+ 973.75792 327.9
[M+K]+ 994.68726 328.6
[M+H-H2O]+ 938.72136 309.6
[M+HCOO]- 1000.7223 310.0
[M+CH3COO]- 1014.7380 322.8
[M+Na-2H]- 976.69877 295.0
[M]+ 955.72355 320.1
[M]- 955.72465 320.1
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.