CID 59018736

503000-73-5

Structural Information

Molecular Formula
C42H50O12
SMILES
C=CC(=O)OCCCCCCOC1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@H]3OC[C@@H]([C@H]3OC2)OC(=O)/C=C/C4=CC=C(C=C4)OCCCCCCOC(=O)C=C
InChI
InChI=1S/C42H50O12/c1-3-37(43)49-27-11-7-5-9-25-47-33-19-13-31(14-20-33)17-23-39(45)53-35-29-51-42-36(30-52-41(35)42)54-40(46)24-18-32-15-21-34(22-16-32)48-26-10-6-8-12-28-50-38(44)4-2/h3-4,13-24,35-36,41-42H,1-2,5-12,25-30H2/b23-17+,24-18+/t35-,36+,41-,42-/m1/s1
InChIKey
IZJVQPNGNMDPNU-IBTYSGIISA-N
Compound name
[(3S,3aR,6R,6aR)-6-[(E)-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (E)-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

746.3302 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.33748 275.7
[M+Na]+ 769.31942 278.6
[M+NH4]+ 764.36402 266.8
[M+K]+ 785.29336 278.3
[M-H]- 745.32292 276.4
[M+Na-2H]- 767.30487 271.2
[M]+ 746.32965 275.3
[M]- 746.33075 275.3
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