CID 131766978

Schembl30316363

Structural Information

Molecular Formula
C75H142O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C75H142O17P2/c1-5-9-13-17-21-25-29-33-34-38-40-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h25,27,29,31,69-71,76H,5-24,26,28,30,32-68H2,1-4H3,(H,81,82)(H,83,84)/b29-25-,31-27-/t69-,70+,71+/m0/s1
InChIKey
XHDPRPBHXDDINI-FSTLVUEISA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1376.9722 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1377.9795 425.2
[M+Na]+ 1399.9614 417.8
[M-H]- 1375.9649 415.9
[M+NH4]+ 1395.0060 442.4
[M+K]+ 1415.9354 434.2
[M+H-H2O]+ 1359.9695 406.5
[M+HCOO]- 1421.9704 403.7
[M+CH3COO]- 1435.9861 370.5
[M+Na-2H]- 1397.9469 388.3
[M]+ 1376.9717 446.7
[M]- 1376.9727 446.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe