CID 52926235

Ps(p-18:0/22:1(11z))

Structural Information

Molecular Formula
C46H88NO9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C46H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,37,39,43-44H,3-20,23-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b22-21-,39-37-/t43-,44+/m1/s1
InChIKey
ZWDIAENFBHZPOH-JZFYAPSOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.6197 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.62698 295.6
[M+Na]+ 852.60892 296.8
[M-H]- 828.61242 286.4
[M+NH4]+ 847.65352 300.2
[M+K]+ 868.58286 301.0
[M+H-H2O]+ 812.61696 284.5
[M+HCOO]- 874.61790 289.7
[M+CH3COO]- 888.63355 302.2
[M+Na-2H]- 850.59437 272.0
[M]+ 829.61915 292.4
[M]- 829.62025 292.4
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.