CID 134812465

Pkhdia-pg

Structural Information

Molecular Formula
C29H51O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C29H51O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(35)39-22-26(23-41-43(37,38)40-21-25(32)20-30)42-29(36)19-17-24(31)16-18-27(33)34/h16,18,25-26,30,32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/b18-16+/t25-,26+/m0/s1
InChIKey
HFRLZWODHFDKDW-LNOZMOLCSA-N
Compound name
(E)-7-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-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

638.3067 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.31398 252.9
[M+Na]+ 661.29592 253.3
[M-H]- 637.29942 253.3
[M+NH4]+ 656.34052 261.3
[M+K]+ 677.26986 252.2
[M+H-H2O]+ 621.30396 244.0
[M+HCOO]- 683.30490 248.3
[M+CH3COO]- 697.32055 256.3
[M+Na-2H]- 659.28137 234.6
[M]+ 638.30615 251.9
[M]- 638.30725 251.9
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.