CID 131820028

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

Structural Information

Molecular Formula
C54H104NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C54H104NO10P/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/h18,20,50-51H,3-17,19,21-49,55H2,1-2H3,(H,58,59)(H,60,61)/b20-18-/t50-,51+/m1/s1
InChIKey
WOHASKLXLVIRES-RFWZIJDMSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-tetracosanoyloxy-2-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.7398 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.74708 322.8
[M+Na]+ 980.72902 322.7
[M-H]- 956.73252 312.8
[M+NH4]+ 975.77362 329.8
[M+K]+ 996.70296 330.6
[M+H-H2O]+ 940.73706 311.8
[M+HCOO]- 1002.7380 311.4
[M+CH3COO]- 1016.7537 323.8
[M+Na-2H]- 978.71447 296.7
[M]+ 957.73925 322.5
[M]- 957.74035 322.5
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.