CID 131792954

Cl(i-12:0/i-12:0/i-19:0/i-18:0)

Structural Information

Molecular Formula
C70H136O17P2
SMILES
CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C70H136O17P2/c1-60(2)46-38-30-22-18-14-10-9-11-16-20-24-34-42-50-67(72)80-56-65(86-69(74)52-44-36-25-21-17-13-12-15-19-23-31-39-47-61(3)4)58-84-88(76,77)82-54-64(71)55-83-89(78,79)85-59-66(87-70(75)53-45-37-29-27-33-41-49-63(7)8)57-81-68(73)51-43-35-28-26-32-40-48-62(5)6/h60-66,71H,9-59H2,1-8H3,(H,76,77)(H,78,79)/t64-,65-,66-/m1/s1
InChIKey
YFUMNZKKQCSNPN-GLFGWPNBSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] 17-methyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1310.9253 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1311.9326 415.4
[M+Na]+ 1333.9145 409.6
[M-H]- 1309.9180 411.7
[M+NH4]+ 1328.9591 437.8
[M+K]+ 1349.8885 426.8
[M+H-H2O]+ 1293.9226 399.1
[M+HCOO]- 1355.9235 384.5
[M+CH3COO]- 1369.9392 362.9
[M+Na-2H]- 1331.9000 381.6
[M]+ 1310.9248 438.2
[M]- 1310.9258 438.2
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.