CID 56940665

Slbpa(54:3)

Structural Information

Molecular Formula
C60H111O11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C60H111O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-52-56(61)53-69-72(65,66)70-55-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-68-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56-57,61H,4-24,31-55H2,1-3H3,(H,65,66)/b28-25-,29-26-,30-27-/t56-,57-/m0/s1
InChIKey
XSPRBQSEPSTTSF-KTMOCNTRSA-N
Compound name
[(2S)-3-[[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1038.7864 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.7937 343.5
[M+Na]+ 1061.7756 342.4
[M-H]- 1037.7791 332.0
[M+NH4]+ 1056.8202 354.0
[M+K]+ 1077.7496 352.8
[M+H-H2O]+ 1021.7837 333.7
[M+HCOO]- 1083.7846 334.2
[M+CH3COO]- 1097.8003 331.7
[M+Na-2H]- 1059.7611 316.0
[M]+ 1038.7859 348.1
[M]- 1038.7869 348.1
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.