CID 134812481

Ohhdia-pg

Structural Information

Molecular Formula
C31H55O13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC(/C=C/C(=O)O)O
InChI
InChI=1S/C31H55O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(37)41-24-28(25-43-45(39,40)42-23-27(34)22-32)44-31(38)21-19-26(33)18-20-29(35)36/h9-10,18,20,26-28,32-34H,2-8,11-17,19,21-25H2,1H3,(H,35,36)(H,39,40)/b10-9-,20-18+/t26?,27-,28+/m0/s1
InChIKey
JFSKUXLZPMKDCE-SSCDBTRGSA-N
Compound name
(E)-7-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-hydroxy-7-oxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.338 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.34528 257.7
[M+Na]+ 689.32722 256.8
[M-H]- 665.33072 257.0
[M+NH4]+ 684.37182 263.7
[M+K]+ 705.30116 256.5
[M+H-H2O]+ 649.33526 247.3
[M+HCOO]- 711.33620 250.7
[M+CH3COO]- 725.35185 259.3
[M+Na-2H]- 687.31267 237.9
[M]+ 666.33745 255.5
[M]- 666.33855 255.5
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.