CID 52926248

Ps(p-20:0/17:2(9z,12z))

Structural Information

Molecular Formula
C43H80NO9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C43H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,34,36,40-41H,3-9,11,13-15,17,19-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,18-16-,36-34-/t40-,41+/m1/s1
InChIKey
QPGZOKDJJCDLTE-ZMQHXYENSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

785.55707 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.56435 284.1
[M+Na]+ 808.54629 286.5
[M-H]- 784.54979 277.0
[M+NH4]+ 803.59089 289.1
[M+K]+ 824.52023 289.0
[M+H-H2O]+ 768.55433 273.4
[M+HCOO]- 830.55527 280.3
[M+CH3COO]- 844.57092 293.3
[M+Na-2H]- 806.53174 262.2
[M]+ 785.55652 280.3
[M]- 785.55762 280.3
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

patents stripe