CID 134812501

Pkhdia-pa

Structural Information

Molecular Formula
C26H45O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C26H45O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(30)35-20-23(21-36-38(32,33)34)37-26(31)19-17-22(27)16-18-24(28)29/h16,18,23H,2-15,17,19-21H2,1H3,(H,28,29)(H2,32,33,34)/b18-16+/t23-/m1/s1
InChIKey
UPUOTNABCHAZDY-YJCCFKNTSA-N
Compound name
(E)-7-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-4,7-dioxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.26996 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.27724 234.1
[M+Na]+ 587.25918 236.8
[M-H]- 563.26268 233.8
[M+NH4]+ 582.30378 242.1
[M+K]+ 603.23312 234.1
[M+H-H2O]+ 547.26722 226.2
[M+HCOO]- 609.26816 235.3
[M+CH3COO]- 623.28381 245.3
[M+Na-2H]- 585.24463 218.4
[M]+ 564.26941 232.5
[M]- 564.27051 232.5
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.