CID 165361654

Dtxsid101342838

Structural Information

Molecular Formula
C58H50O20
SMILES
C=CC(=O)OCCCCOC(=O)OC1=CC2=C(C=C1)C=C(C=C2)C(=O)OC3=CC=C(C=C3)C(=O)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5OC(=O)C6=CC=C(C=C6)OC(=O)C7=CC8=C(C=C7)C=C(C=C8)OC(=O)OCCCCOC(=O)C=C
InChI
InChI=1S/C58H50O20/c1-3-49(59)67-25-5-7-27-69-57(65)75-45-23-17-37-29-41(11-9-39(37)31-45)55(63)73-43-19-13-35(14-20-43)53(61)77-47-33-71-52-48(34-72-51(47)52)78-54(62)36-15-21-44(22-16-36)74-56(64)42-12-10-40-32-46(24-18-38(40)30-42)76-58(66)70-28-8-6-26-68-50(60)4-2/h3-4,9-24,29-32,47-48,51-52H,1-2,5-8,25-28,33-34H2/t47-,48-,51-,52-/m1/s1
InChIKey
MHXJXJORCSIAOQ-DXGDSEOKSA-N
Compound name
[4-[[(3R,3aR,6R,6aR)-6-[4-[6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carbonyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1066.2896 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.2969 304.3
[M+Na]+ 1089.2788 309.2
[M-H]- 1065.2823 313.0
[M+NH4]+ 1084.3234 309.1
[M+K]+ 1105.2528 302.4
[M+H-H2O]+ 1049.2869 287.8
[M+HCOO]- 1111.2878 309.3
[M+CH3COO]- 1125.3035 311.3
[M+Na-2H]- 1087.2643 320.5
[M]+ 1066.2891 335.9
[M]- 1066.2901 335.9
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