CID 134812500

Phhdia-pa

Structural Information

Molecular Formula
C26H47O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC(/C=C/C(=O)O)O
InChI
InChI=1S/C26H47O11P/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/h16,18,22-23,27H,2-15,17,19-21H2,1H3,(H,28,29)(H2,32,33,34)/b18-16+/t22?,23-/m1/s1
InChIKey
WGNYWUVFKBCERS-ABTZLANDSA-N
Compound name
(E)-7-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-4-hydroxy-7-oxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2856 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29288 234.4
[M+Na]+ 589.27482 235.5
[M-H]- 565.27832 232.9
[M+NH4]+ 584.31942 239.7
[M+K]+ 605.24876 233.2
[M+H-H2O]+ 549.28286 225.2
[M+HCOO]- 611.28380 233.1
[M+CH3COO]- 625.29945 244.0
[M+Na-2H]- 587.26027 217.5
[M]+ 566.28505 231.5
[M]- 566.28615 231.5
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.