CID 131767711

Cl(16:1(9z)/16:0/16:1(9z)/16:0)

Structural Information

Molecular Formula
C73H138O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)O)O)COC(=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/h25-26,29-30,67-69,74H,5-24,27-28,31-66H2,1-4H3,(H,79,80)(H,81,82)/b29-25-,30-26-/t68-,69-/m1/s1
InChIKey
DQYUJSVAZUJURR-MRMKBCPTSA-N
Compound name
[(2R)-1-[[3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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

No patent data available for this compound.