CID 5470293

Chembl31435

Structural Information

Molecular Formula
C30H30O12
SMILES
C[C@H](OC(=O)/C=C/C1=CC(=C(C=C1)OC(=O)C)OC(=O)C)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C30H30O12/c1-17(37-29(35)13-9-23-7-11-25(39-19(3)31)27(15-23)41-21(5)33)18(2)38-30(36)14-10-24-8-12-26(40-20(4)32)28(16-24)42-22(6)34/h7-18H,1-6H3/b13-9+,14-10+/t17-,18-/m0/s1
InChIKey
QMHVZMRBDMACJL-XOSPFMELSA-N
Compound name
[(2S,3S)-3-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxybutan-2-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.1737 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.18098 225.9
[M+Na]+ 605.16292 232.6
[M-H]- 581.16642 228.7
[M+NH4]+ 600.20752 240.1
[M+K]+ 621.13686 229.7
[M+H-H2O]+ 565.17096 216.4
[M+HCOO]- 627.17190 230.4
[M+CH3COO]- 641.18755 255.1
[M+Na-2H]- 603.14837 216.8
[M]+ 582.17315 222.3
[M]- 582.17425 222.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.