CID 59117618

Dtxsid001337753

Structural Information

Molecular Formula
C50H46O20
SMILES
C=CC(=O)OCCCCOC(=O)OC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@@H]4OC(=O)C5=CC=C(C=C5)OC(=O)C6=CC=C(C=C6)OC(=O)OCCCCOC(=O)C=C
InChI
InChI=1S/C50H46O20/c1-3-41(51)59-25-5-7-27-61-49(57)67-37-21-13-31(14-22-37)45(53)65-35-17-9-33(10-18-35)47(55)69-39-29-63-44-40(30-64-43(39)44)70-48(56)34-11-19-36(20-12-34)66-46(54)32-15-23-38(24-16-32)68-50(58)62-28-8-6-26-60-42(52)4-2/h3-4,9-24,39-40,43-44H,1-2,5-8,25-30H2/t39-,40+,43-,44-/m1/s1
InChIKey
CSNCPNFITVRIBQ-FQGGVBLBSA-N
Compound name
[(3S,3aR,6R,6aR)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

966.25824 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.26552 291.2
[M+Na]+ 989.24746 293.7
[M-H]- 965.25096 298.5
[M+NH4]+ 984.29206 294.7
[M+K]+ 1005.2214 288.0
[M+H-H2O]+ 949.25550 274.0
[M+HCOO]- 1011.2564 295.2
[M+CH3COO]- 1025.2721 314.3
[M+Na-2H]- 987.23291 307.5
[M]+ 966.25769 315.5
[M]- 966.25879 315.5
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