CID 52928384

Refchem:736083

Structural Information

Molecular Formula
C45H81O13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37,40-45,48-52H,3-11,13,15-16,21-36H2,1-2H3,(H,53,54)/b14-12-,19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45?/m1/s1
InChIKey
MXJMOLQIXMJUEL-PEAJWMICSA-N
Compound name
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

860.5415 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.54878 298.5
[M+Na]+ 883.53072 293.7
[M-H]- 859.53422 291.4
[M+NH4]+ 878.57532 298.5
[M+K]+ 899.50466 296.9
[M+H-H2O]+ 843.53876 284.5
[M+HCOO]- 905.53970 298.3
[M+CH3COO]- 919.55535 297.6
[M+Na-2H]- 881.51617 271.5
[M]+ 860.54095 295.0
[M]- 860.54205 295.0
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

patents stripe