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

57
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 306.5
[M+Na]+ 989.24746 311.5
[M+NH4]+ 984.29206 310.0
[M+K]+ 1005.2214 310.8
[M-H]- 965.25096 305.7
[M+Na-2H]- 987.23291 325.2
[M]+ 966.25769 309.0
[M]- 966.25879 309.0
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