CID 131822354

Pa(a-13:0/a-13:0)

Structural Information

Molecular Formula
C29H57O8P
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C29H57O8P/c1-5-25(3)19-15-11-7-9-13-17-21-28(30)35-23-27(24-36-38(32,33)34)37-29(31)22-18-14-10-8-12-16-20-26(4)6-2/h25-27H,5-24H2,1-4H3,(H2,32,33,34)/t25?,26?,27-/m1/s1
InChIKey
GTSBCOBSJZXBEU-WZDPVOGJSA-N
Compound name
[(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

564.3791 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.386376 239.7
[M+Na]+ 587.368318 242.9
[M-H]- 563.371824 234.7
[M+NH4]+ 582.412923 246.9
[M+K]+ 603.342258 242.8
[M+H-H2O]+ 547.376360 232.2
[M+HCOO]- 609.377301 239.4
[M+CH3COO]- 623.392951 252.7
[M+Na-2H]- 585.353766 223.6
[M]+ 564.37855142 238.3
[M]- 564.37964858 238.3
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.