CID 52929120

Pa(20:1(11z)/13:0)

Structural Information

Molecular Formula
C36H69O8P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-22-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H2,39,40,41)/b17-16-/t34-/m1/s1
InChIKey
KNZIUNVNEGCMOO-ALNMSFLZSA-N
Compound name
[(2R)-3-phosphonooxy-2-tridecanoyloxypropyl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.473 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.48028 262.6
[M+Na]+ 683.46222 264.2
[M-H]- 659.46572 252.7
[M+NH4]+ 678.50682 266.8
[M+K]+ 699.43616 265.5
[M+H-H2O]+ 643.47026 253.2
[M+HCOO]- 705.47120 265.1
[M+CH3COO]- 719.48685 269.3
[M+Na-2H]- 681.44767 242.7
[M]+ 660.47245 260.7
[M]- 660.47355 260.7
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.