CID 134812393

Pkhdia-ps

Structural Information

Molecular Formula
C29H50NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C29H50NO13P/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/h16,18,24-25H,2-15,17,19-22,30H2,1H3,(H,32,33)(H,36,37)(H,38,39)/b18-16+/t24-,25+/m1/s1
InChIKey
JLIOQNFUGAUGHJ-ZIHYZGTESA-N
Compound name
(E)-7-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4,7-dioxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.302 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.30928 250.6
[M+Na]+ 674.29122 254.0
[M-H]- 650.29472 255.2
[M+NH4]+ 669.33582 261.2
[M+K]+ 690.26516 251.7
[M+H-H2O]+ 634.29926 242.1
[M+HCOO]- 696.30020 243.3
[M+CH3COO]- 710.31585 263.6
[M+Na-2H]- 672.27667 234.0
[M]+ 651.30145 248.1
[M]- 651.30255 248.1
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.