CID 52928724

Pa(14:1(9z)/21:0)

Structural Information

Molecular Formula
C38H73O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)O
InChI
InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-14-12-10-8-6-4-2/h10,12,36H,3-9,11,13-35H2,1-2H3,(H2,41,42,43)/b12-10-/t36-/m1/s1
InChIKey
RSTAFAYIAUOSPF-RENWGTOJSA-N
Compound name
[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.50433 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.51161 269.3
[M+Na]+ 711.49355 270.5
[M-H]- 687.49705 258.7
[M+NH4]+ 706.53815 273.4
[M+K]+ 727.46749 272.7
[M+H-H2O]+ 671.50159 259.7
[M+HCOO]- 733.50253 271.0
[M+CH3COO]- 747.51818 274.7
[M+Na-2H]- 709.47900 248.5
[M]+ 688.50378 267.5
[M]- 688.50488 267.5
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.