CID 52926070

Ps(17:0/20:0)

Structural Information

Molecular Formula
C43H84NO10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C43H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h39-40H,3-38,44H2,1-2H3,(H,47,48)(H,49,50)/t39-,40+/m1/s1
InChIKey
IWWIBOZEVMXFFD-PVXQIPPMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-heptadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.5833 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.59058 292.1
[M+Na]+ 828.57252 293.1
[M-H]- 804.57602 285.3
[M+NH4]+ 823.61712 298.7
[M+K]+ 844.54646 297.0
[M+H-H2O]+ 788.58056 281.8
[M+HCOO]- 850.58150 283.9
[M+CH3COO]- 864.59715 297.7
[M+Na-2H]- 826.55797 269.3
[M]+ 805.58275 289.8
[M]- 805.58385 289.8
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.