CID 134812502

Pa-pa

Structural Information

Molecular Formula
C28H53O10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C28H53O10P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-27(31)36-23-25(24-37-39(33,34)35)38-28(32)22-19-16-13-14-17-20-26(29)30/h25H,2-24H2,1H3,(H,29,30)(H2,33,34,35)/t25-/m1/s1
InChIKey
IIMQDXTUMBZCPT-RUZDIDTESA-N
Compound name
9-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.33765 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.34493 241.0
[M+Na]+ 603.32687 242.3
[M-H]- 579.33037 236.3
[M+NH4]+ 598.37147 246.0
[M+K]+ 619.30081 240.8
[M+H-H2O]+ 563.33491 232.1
[M+HCOO]- 625.33585 242.3
[M+CH3COO]- 639.35150 250.1
[M+Na-2H]- 601.31232 223.4
[M]+ 580.33710 238.9
[M]- 580.33820 238.9
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.