CID 52926154

Ps(o-20:0/21:0)

Structural Information

Molecular Formula
C47H94NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C47H94NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)57-44(42-55-58(52,53)56-43-45(48)47(50)51)41-54-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h44-45H,3-43,48H2,1-2H3,(H,50,51)(H,52,53)/t44-,45+/m1/s1
InChIKey
KAQCYJSOZNMPSF-UVTBUIGASA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

847.6666 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.67388 303.3
[M+Na]+ 870.65582 303.1
[M-H]- 846.65932 292.1
[M+NH4]+ 865.70042 307.3
[M+K]+ 886.62976 308.7
[M+H-H2O]+ 830.66386 292.0
[M+HCOO]- 892.66480 295.3
[M+CH3COO]- 906.68045 306.9
[M+Na-2H]- 868.64127 278.3
[M]+ 847.66605 300.6
[M]- 847.66715 300.6
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.