CID 52925792

Ps(21:0/17:0)

Structural Information

Molecular Formula
C44H86NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h40-41H,3-39,45H2,1-2H3,(H,48,49)(H,50,51)/t40-,41+/m1/s1
InChIKey
FXMAODXFCSDEMT-ZFESHMOZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-henicosanoyloxy-2-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

819.59894 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.60622 295.2
[M+Na]+ 842.58816 296.1
[M-H]- 818.59166 288.0
[M+NH4]+ 837.63276 301.8
[M+K]+ 858.56210 300.4
[M+H-H2O]+ 802.59620 284.9
[M+HCOO]- 864.59714 286.6
[M+CH3COO]- 878.61279 300.3
[M+Na-2H]- 840.57361 272.0
[M]+ 819.59839 293.1
[M]- 819.59949 293.1
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.