CID 134812392

Phhdia-ps

Structural Information

Molecular Formula
C29H52NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC(/C=C/C(=O)O)O
InChI
InChI=1S/C29H52NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(34)40-20-24(21-41-44(38,39)42-22-25(30)29(36)37)43-28(35)19-17-23(31)16-18-26(32)33/h16,18,23-25,31H,2-15,17,19-22,30H2,1H3,(H,32,33)(H,36,37)(H,38,39)/b18-16+/t23?,24-,25+/m1/s1
InChIKey
FUOPZHJLSXQXNO-PSVGVCRCSA-N
Compound name
(E)-7-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-hydroxy-7-oxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.3176 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.32488 250.4
[M+Na]+ 676.30682 252.1
[M-H]- 652.31032 253.7
[M+NH4]+ 671.35142 258.3
[M+K]+ 692.28076 250.4
[M+H-H2O]+ 636.31486 240.6
[M+HCOO]- 698.31580 240.7
[M+CH3COO]- 712.33145 262.5
[M+Na-2H]- 674.29227 232.6
[M]+ 653.31705 246.6
[M]- 653.31815 246.6
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.