CID 131767781

Cl(16:1(9z)/16:1(9z)/16:1(9z)/18:1(11z))

Structural Information

Molecular Formula
C75H138O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C75H138O17P2/c1-5-9-13-17-21-25-29-33-34-38-42-46-50-54-58-62-75(80)92-71(66-86-73(78)60-56-52-48-44-40-36-31-27-23-19-15-11-7-3)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-37-32-28-24-20-16-12-8-4)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h25-32,69-71,76H,5-24,33-68H2,1-4H3,(H,81,82)(H,83,84)/b29-25-,30-26-,31-27-,32-28-/t69-,70+,71+/m0/s1
InChIKey
OXSLPPQGEFMHBS-AKIYRMJWSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1372.9409 Da
Monoisotopic Mass

23.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1373.9482 421.8
[M+Na]+ 1395.9301 415.6
[M-H]- 1371.9336 414.1
[M+NH4]+ 1390.9747 439.5
[M+K]+ 1411.9041 431.0
[M+H-H2O]+ 1355.9382 403.2
[M+HCOO]- 1417.9391 401.8
[M+CH3COO]- 1431.9548 369.3
[M+Na-2H]- 1393.9156 385.8
[M]+ 1372.9404 442.9
[M]- 1372.9414 442.9
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.