CID 131782382

Cl(i-13:0/i-15:0/i-14:0/i-12:0)

Structural Information

Molecular Formula
C63H122O17P2
SMILES
CC(C)CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O
InChI
InChI=1S/C63H122O17P2/c1-53(2)39-31-23-15-10-9-11-19-29-37-45-62(67)79-58(49-74-61(66)44-36-28-20-14-17-25-33-41-55(5)6)51-77-81(69,70)75-47-57(64)48-76-82(71,72)78-52-59(80-63(68)46-38-30-22-21-26-34-42-56(7)8)50-73-60(65)43-35-27-18-13-12-16-24-32-40-54(3)4/h53-59,64H,9-52H2,1-8H3,(H,69,70)(H,71,72)/t57?,58-,59-/m1/s1
InChIKey
IMTKTKNZOJGNAQ-IAPFICCOSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(12-methyltridecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 13-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1212.8157 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1213.8230 397.0
[M+Na]+ 1235.8049 392.1
[M-H]- 1211.8084 395.7
[M+NH4]+ 1230.8495 419.2
[M+K]+ 1251.7789 406.7
[M+H-H2O]+ 1195.8130 380.9
[M+HCOO]- 1257.8139 368.4
[M+CH3COO]- 1271.8296 349.9
[M+Na-2H]- 1233.7904 365.1
[M]+ 1212.8152 416.7
[M]- 1212.8162 416.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.