CID 52925800

Ps(21:0/19:0)

Structural Information

Molecular Formula
C46H90NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C46H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h42-43H,3-41,47H2,1-2H3,(H,50,51)(H,52,53)/t42-,43+/m1/s1
InChIKey
YQSJPJXVQDYRFC-QAZBPYKKSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-henicosanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.63025 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.63753 301.4
[M+Na]+ 870.61947 301.9
[M-H]- 846.62297 293.4
[M+NH4]+ 865.66407 308.0
[M+K]+ 886.59341 307.0
[M+H-H2O]+ 830.62751 290.9
[M+HCOO]- 892.62845 292.0
[M+CH3COO]- 906.64410 305.3
[M+Na-2H]- 868.60492 277.5
[M]+ 847.62970 299.6
[M]- 847.63080 299.6
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.