CID 131766968

Schembl31463933

Structural Information

Molecular Formula
C73H138O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C73H138O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,28-29,32,67-69,74H,5-24,26-27,30-31,33-66H2,1-4H3,(H,79,80)(H,81,82)/b29-25-,32-28-/t67-,68-,69-/m1/s1
InChIKey
SPYQSVPSEXFEMA-BEPPSSIHSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1348.9409 Da
Monoisotopic Mass

24.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1349.9482 420.3
[M+Na]+ 1371.9301 413.2
[M-H]- 1347.9336 411.7
[M+NH4]+ 1366.9747 437.4
[M+K]+ 1387.9041 428.8
[M+H-H2O]+ 1331.9382 401.7
[M+HCOO]- 1393.9391 399.4
[M+CH3COO]- 1407.9548 366.9
[M+Na-2H]- 1369.9156 383.8
[M]+ 1348.9404 440.9
[M]- 1348.9414 440.9
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