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]+ 565.38638 239.7
[M+Na]+ 587.36832 242.9
[M-H]- 563.37182 234.7
[M+NH4]+ 582.41292 246.9
[M+K]+ 603.34226 242.8
[M+H-H2O]+ 547.37636 232.2
[M+HCOO]- 609.37730 239.4
[M+CH3COO]- 623.39295 252.7
[M+Na-2H]- 585.35377 223.6
[M]+ 564.37855 238.3
[M]- 564.37965 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.