CID 134812474

Og-pg

Structural Information

Molecular Formula
C29H53O12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC(=O)O
InChI
InChI=1S/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(34)38-23-26(41-29(35)20-17-18-27(32)33)24-40-42(36,37)39-22-25(31)21-30/h9-10,25-26,30-31H,2-8,11-24H2,1H3,(H,32,33)(H,36,37)/b10-9-/t25-,26+/m0/s1
InChIKey
RDNYSWRFFINEKR-SYCADYHESA-N
Compound name
5-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

624.32745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.33473 250.0
[M+Na]+ 647.31667 250.0
[M-H]- 623.32017 247.8
[M+NH4]+ 642.36127 255.9
[M+K]+ 663.29061 248.8
[M+H-H2O]+ 607.32471 240.4
[M+HCOO]- 669.32565 247.3
[M+CH3COO]- 683.34130 254.2
[M+Na-2H]- 645.30212 231.2
[M]+ 624.32690 247.9
[M]- 624.32800 247.9
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

patents stripe