CID 122203881

Ec 620-506-0

Structural Information

Molecular Formula
C30H34O14
SMILES
CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)OC)OC(=O)OC)OC(=O)OC)OC(=O)OC)C=C2
InChI
InChI=1S/C30H34O14/c1-6-17-7-9-18(10-8-17)13-19-11-12-20-15-40-30(21(20)14-19)25(43-29(34)38-5)24(42-28(33)37-4)23(41-27(32)36-3)22(44-30)16-39-26(31)35-2/h7-12,14,22-25H,6,13,15-16H2,1-5H3/t22-,23+,24+,25-,30+/m1/s1
InChIKey
LDWHDXQCYIAUBU-DNJOVNRNSA-N
Compound name
[(2'R,3S,3'S,4'S,5'R)-5-[(4-ethylphenyl)methyl]-4',5'-bis(methoxycarbonyloxy)-2'-(methoxycarbonyloxymethyl)spiro[1H-2-benzofuran-3,6'-oxane]-3'-yl] methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.1949 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.20218 234.8
[M+Na]+ 641.18412 236.7
[M-H]- 617.18762 244.6
[M+NH4]+ 636.22872 238.1
[M+K]+ 657.15806 243.2
[M+H-H2O]+ 601.19216 226.7
[M+HCOO]- 663.19310 246.4
[M+CH3COO]- 677.20875 258.7
[M+Na-2H]- 639.16957 232.5
[M]+ 618.19435 249.4
[M]- 618.19545 249.4
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

No patent data available for this compound.