CID 134812464

Phhdia-pg

Structural Information

Molecular Formula
C29H53O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC(/C=C/C(=O)O)O
InChI
InChI=1S/C29H53O13P/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/h16,18,24-26,30-32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/b18-16+/t24?,25-,26+/m0/s1
InChIKey
JLAFXXUEEICKMN-NERPZCABSA-N
Compound name
(E)-7-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]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

640.3224 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.32968 253.0
[M+Na]+ 663.31162 251.9
[M-H]- 639.31512 252.3
[M+NH4]+ 658.35622 258.8
[M+K]+ 679.28556 251.2
[M+H-H2O]+ 623.31966 242.8
[M+HCOO]- 685.32060 246.0
[M+CH3COO]- 699.33625 255.1
[M+Na-2H]- 661.29707 233.6
[M]+ 640.32185 250.8
[M]- 640.32295 250.8
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.