CID 134812389

Pkodia-ps

Structural Information

Molecular Formula
C30H52NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C30H52NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(35)41-21-25(22-42-45(39,40)43-23-26(31)30(37)38)44-29(36)18-15-16-24(32)19-20-27(33)34/h19-20,25-26H,2-18,21-23,31H2,1H3,(H,33,34)(H,37,38)(H,39,40)/b20-19+/t25-,26+/m1/s1
InChIKey
YTQPDFIMQDVQDS-BBFGVQDMSA-N
Compound name
(E)-8-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4,8-dioxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.3176 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.32488 253.9
[M+Na]+ 688.30682 257.2
[M-H]- 664.31032 258.2
[M+NH4]+ 683.35142 264.5
[M+K]+ 704.28076 255.3
[M+H-H2O]+ 648.31486 245.3
[M+HCOO]- 710.31580 246.3
[M+CH3COO]- 724.33145 266.3
[M+Na-2H]- 686.29227 236.9
[M]+ 665.31705 251.6
[M]- 665.31815 251.6
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.