CID 52924066

Pe(12:0/14:1(9z))

Structural Information

Molecular Formula
C31H60NO8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C31H60NO8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-17-15-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28,32H2,1-2H3,(H,35,36)/b11-9-/t29-/m1/s1
InChIKey
YKTVMHWVXDZXEQ-HQGHLRICSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (Z)-tetradec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.40564 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.41292 248.7
[M+Na]+ 628.39486 253.1
[M-H]- 604.39836 243.0
[M+NH4]+ 623.43946 253.3
[M+K]+ 644.36880 250.9
[M+H-H2O]+ 588.40290 239.6
[M+HCOO]- 650.40384 252.2
[M+CH3COO]- 664.41949 262.5
[M+Na-2H]- 626.38031 231.1
[M]+ 605.40509 244.6
[M]- 605.40619 244.6
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.