CID 134812347

Phhdia-pe

Structural Information

Molecular Formula
C28H52NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC(/C=C/C(=O)O)O
InChI
InChI=1S/C28H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,24-25,30H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/b18-16+/t24?,25-/m1/s1
InChIKey
WILWBFQMVWPUNV-IQBDFAPESA-N
Compound name
(E)-7-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]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

609.3278 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.33508 242.9
[M+Na]+ 632.31702 245.5
[M-H]- 608.32052 242.6
[M+NH4]+ 627.36162 248.4
[M+K]+ 648.29096 242.7
[M+H-H2O]+ 592.32506 233.1
[M+HCOO]- 654.32600 239.7
[M+CH3COO]- 668.34165 256.7
[M+Na-2H]- 630.30247 225.5
[M]+ 609.32725 238.2
[M]- 609.32835 238.2
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.