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

4
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 281.0
[M+Na]+ 769.31942 276.2
[M-H]- 745.32292 288.8
[M+NH4]+ 764.36402 277.2
[M+K]+ 785.29336 275.7
[M+H-H2O]+ 729.32746 271.8
[M+HCOO]- 791.32840 291.1
[M+CH3COO]- 805.34405 282.0
[M+Na-2H]- 767.30487 269.3
[M]+ 746.32965 293.3
[M]- 746.33075 293.3
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