CID 52926156

Ps(o-20:0/22:2(13z,16z))

Structural Information

Molecular Formula
C48H92NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H92NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,45-46H,3-10,12,14-16,18,20-44,49H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-/t45-,46+/m1/s1
InChIKey
KVANMPGZGLCEPU-QNWDUFECSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

857.651 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.65828 301.7
[M+Na]+ 880.64022 302.5
[M-H]- 856.64372 291.7
[M+NH4]+ 875.68482 306.3
[M+K]+ 896.61416 307.6
[M+H-H2O]+ 840.64826 290.4
[M+HCOO]- 902.64920 295.0
[M+CH3COO]- 916.66485 307.3
[M+Na-2H]- 878.62567 277.4
[M]+ 857.65045 298.8
[M]- 857.65155 298.8
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.