CID 10486214

D-myo-ins(1,4,5)p3 hexakis(butanoyloxymethyl) ester

Structural Information

Molecular Formula
C36H63O27P3
SMILES
CCCC(=O)OCOP(=O)(OCOC(=O)CCC)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)O)O
InChI
InChI=1S/C36H63O27P3/c1-7-13-25(37)49-19-55-64(46,56-20-50-26(38)14-8-2)61-34-31(43)32(44)35(62-65(47,57-21-51-27(39)15-9-3)58-22-52-28(40)16-10-4)36(33(34)45)63-66(48,59-23-53-29(41)17-11-5)60-24-54-30(42)18-12-6/h31-36,43-45H,7-24H2,1-6H3/t31-,32+,33+,34-,35-,36-/m1/s1
InChIKey
PVEVFIAVCISJSO-FOJCDXFYSA-N
Compound name
[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

1020.277 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.2843 268.4
[M+Na]+ 1043.2662 267.4
[M-H]- 1019.2697 273.4
[M+NH4]+ 1038.3108 268.0
[M+K]+ 1059.2402 253.8
[M+H-H2O]+ 1003.2743 254.1
[M+HCOO]- 1065.2752 269.6
[M+CH3COO]- 1079.2909 313.9
[M+Na-2H]- 1041.2517 287.8
[M]+ 1020.2765 256.6
[M]- 1020.2775 256.6
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

patents stripe