CID 52926121

Ps(o-18:0/19:0)

Structural Information

Molecular Formula
C43H86NO9P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C43H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)53-40(38-51-54(48,49)52-39-41(44)43(46)47)37-50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-41H,3-39,44H2,1-2H3,(H,46,47)(H,48,49)/t40-,41+/m1/s1
InChIKey
XKHQXLJIJNWURU-ZFESHMOZSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-nonadecanoyloxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.604 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.61128 290.9
[M+Na]+ 814.59322 291.4
[M-H]- 790.59672 281.2
[M+NH4]+ 809.63782 294.9
[M+K]+ 830.56716 295.3
[M+H-H2O]+ 774.60126 279.9
[M+HCOO]- 836.60220 284.4
[M+CH3COO]- 850.61785 296.7
[M+Na-2H]- 812.57867 267.4
[M]+ 791.60345 287.7
[M]- 791.60455 287.7
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.