CID 176452101

A1l34

Structural Information

Molecular Formula
C42H81O10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-53(47,48)50-38-40(36-44)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39-40,43-44H,3-16,18,20-38H2,1-2H3,(H,47,48)/b19-17-/t39-,40-/m0/s1
InChIKey
QCSVBTNYPBAULY-WYLPOELTSA-N
Compound name
[(2S)-1-hydroxy-3-[hydroxy-[(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.55676 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.56404 288.4
[M+Na]+ 799.54598 287.3
[M-H]- 775.54948 278.5
[M+NH4]+ 794.59058 293.2
[M+K]+ 815.51992 291.5
[M+H-H2O]+ 759.55402 278.0
[M+HCOO]- 821.55496 284.2
[M+CH3COO]- 835.57061 287.1
[M+Na-2H]- 797.53143 265.0
[M]+ 776.55621 287.4
[M]- 776.55731 287.4
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.