CID 131787103

Cl(i-12:0/i-18:0/i-12:0/a-15:0)[rac]

Structural Information

Molecular Formula
C66H128O17P2
SMILES
CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C66H128O17P2/c1-9-59(8)45-37-29-19-16-17-21-33-41-49-66(71)83-62(53-77-64(69)47-39-31-25-23-28-36-44-58(6)7)55-81-85(74,75)79-51-60(67)50-78-84(72,73)80-54-61(52-76-63(68)46-38-30-24-22-27-35-43-57(4)5)82-65(70)48-40-32-20-15-13-11-10-12-14-18-26-34-42-56(2)3/h56-62,67H,9-55H2,1-8H3,(H,72,73)(H,74,75)/t59?,60-,61+,62+/m0/s1
InChIKey
AIFDGSBZGQJTAN-PWWXFYBZSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1254.8627 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1255.8700 405.1
[M+Na]+ 1277.8519 399.8
[M-H]- 1253.8554 402.7
[M+NH4]+ 1272.8965 427.3
[M+K]+ 1293.8259 415.5
[M+H-H2O]+ 1237.8600 388.8
[M+HCOO]- 1299.8609 375.4
[M+CH3COO]- 1313.8766 355.6
[M+Na-2H]- 1275.8374 372.3
[M]+ 1254.8622 426.0
[M]- 1254.8632 426.0
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.