CID 52925852

Ps(22:1(11z)/19:0)

Structural Information

Molecular Formula
C47H90NO10P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C47H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h21-22,43-44H,3-20,23-42,48H2,1-2H3,(H,51,52)(H,53,54)/b22-21-/t43-,44+/m1/s1
InChIKey
LWVMXYDQVMZCMZ-XUSLBBQUSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.63025 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.63753 302.2
[M+Na]+ 882.61947 303.2
[M-H]- 858.62297 294.7
[M+NH4]+ 877.66407 309.1
[M+K]+ 898.59341 308.2
[M+H-H2O]+ 842.62751 291.7
[M+HCOO]- 904.62845 293.3
[M+CH3COO]- 918.64410 306.8
[M+Na-2H]- 880.60492 278.4
[M]+ 859.62970 300.4
[M]- 859.63080 300.4
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.