CID 52925418

Ps(18:0/13:0)

Structural Information

Molecular Formula
C37H72NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C37H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(39)45-30-33(31-46-49(43,44)47-32-34(38)37(41)42)48-36(40)29-27-25-23-20-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,41,42)(H,43,44)/t33-,34+/m1/s1
InChIKey
AIUXOLAMQDJJMI-NOCHOARKSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.4894 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.49668 272.9
[M+Na]+ 744.47862 275.0
[M-H]- 720.48212 268.4
[M+NH4]+ 739.52322 279.6
[M+K]+ 760.45256 276.3
[M+H-H2O]+ 704.48666 263.2
[M+HCOO]- 766.48760 267.0
[M+CH3COO]- 780.50325 282.2
[M+Na-2H]- 742.46407 252.4
[M]+ 721.48885 269.8
[M]- 721.48995 269.8
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.