CID 118701836

Cl(1'-[16:0/18:0],3'-[16:0/16:0])

Structural Information

Molecular Formula
C75H146O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C75H146O17P2/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/h69-71,76H,5-68H2,1-4H3,(H,81,82)(H,83,84)/t69-,70+,71+/m0/s1
InChIKey
FJFNQADURXYENT-NTQFVZKBSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

1381.0035 Da
Monoisotopic Mass

27.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1382.0108 428.9
[M+Na]+ 1403.9927 420.4
[M-H]- 1379.9962 418.0
[M+NH4]+ 1399.0373 445.6
[M+K]+ 1419.9667 437.7
[M+H-H2O]+ 1364.0008 410.2
[M+HCOO]- 1426.0017 405.8
[M+CH3COO]- 1440.0174 371.7
[M+Na-2H]- 1401.9782 391.1
[M]+ 1381.0030 450.9
[M]- 1381.0040 450.9
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