CID 134812516

Ohhdia-pa

Structural Information

Molecular Formula
C28H49O11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC(/C=C/C(=O)O)O
InChI
InChI=1S/C28H49O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)37-22-25(23-38-40(34,35)36)39-28(33)21-19-24(29)18-20-26(30)31/h9-10,18,20,24-25,29H,2-8,11-17,19,21-23H2,1H3,(H,30,31)(H2,34,35,36)/b10-9-,20-18+/t24?,25-/m1/s1
InChIKey
KJJLHODISVPYJS-ZQCKIKKESA-N
Compound name
(E)-4-hydroxy-7-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl]oxy-7-oxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.3013 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.30858 239.3
[M+Na]+ 615.29052 240.7
[M-H]- 591.29402 237.8
[M+NH4]+ 610.33512 244.9
[M+K]+ 631.26446 238.7
[M+H-H2O]+ 575.29856 229.9
[M+HCOO]- 637.29950 238.1
[M+CH3COO]- 651.31515 248.2
[M+Na-2H]- 613.27597 222.1
[M]+ 592.30075 236.3
[M]- 592.30185 236.3
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.