CID 131792749

Cl(i-12:0/i-12:0/i-12:0/a-13:0)[rac]

Structural Information

Molecular Formula
C58H112O17P2
SMILES
CCC(C)CCCCCCCCC(=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)CCCCCCCCC(C)C)O
InChI
InChI=1S/C58H112O17P2/c1-9-51(8)37-29-21-13-17-25-33-41-58(63)75-54(45-69-56(61)39-31-23-15-11-19-27-35-49(4)5)47-73-77(66,67)71-43-52(59)42-70-76(64,65)72-46-53(74-57(62)40-32-24-16-12-20-28-36-50(6)7)44-68-55(60)38-30-22-14-10-18-26-34-48(2)3/h48-54,59H,9-47H2,1-8H3,(H,64,65)(H,66,67)/t51?,52-,53+,54+/m0/s1
InChIKey
WGYNSFAXFRPVHI-DGDUMBPVSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 10-methyldodecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1142.7374 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1143.7447 357.5
[M+Na]+ 1165.7266 354.2
[M+NH4]+ 1160.7712 372.6
[M+K]+ 1181.7006 361.8
[M-H]- 1141.7301 355.2
[M+Na-2H]- 1163.7121 353.6
[M]+ 1142.7369 359.4
[M]- 1142.7379 359.4
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.