CID 131822285

Schembl30555854

Structural Information

Molecular Formula
C36H71O8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C36H71O8P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-35(37)42-31-34(32-43-45(39,40)41)44-36(38)30-27-24-21-20-22-25-28-33(3)5-2/h33-34H,4-32H2,1-3H3,(H2,39,40,41)/t33?,34-/m1/s1
InChIKey
QHKJPAOZGYGJEH-MUADHRSZSA-N
Compound name
[(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

662.48865 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.49593 264.3
[M+Na]+ 685.47787 265.8
[M-H]- 661.48137 255.1
[M+NH4]+ 680.52247 269.7
[M+K]+ 701.45181 268.1
[M+H-H2O]+ 645.48591 255.4
[M+HCOO]- 707.48685 263.5
[M+CH3COO]- 721.50250 271.2
[M+Na-2H]- 683.46332 244.5
[M]+ 662.48810 262.9
[M]- 662.48920 262.9
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.