CID 301375

Nsc178016

Structural Information

Molecular Formula
C46H48O22
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=C(C(=O)C(=C(C2=O)C3=CC=CC=C3)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C5=CC=CC=C5)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C46H48O22/c1-21(47)57-19-31-37(59-23(3)49)41(61-25(5)51)43(63-27(7)53)45(65-31)67-39-33(29-15-11-9-12-16-29)36(56)40(34(35(39)55)30-17-13-10-14-18-30)68-46-44(64-28(8)54)42(62-26(6)52)38(60-24(4)50)32(66-46)20-58-22(2)48/h9-18,31-32,37-38,41-46H,19-20H2,1-8H3
InChIKey
LJQICEPXOKOTEJ-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3,6-dioxo-2,5-diphenyl-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohexa-1,4-dien-1-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.26373 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.27101 298.8
[M+Na]+ 975.25295 299.6
[M-H]- 951.25645 304.1
[M+NH4]+ 970.29755 300.9
[M+K]+ 991.22689 285.2
[M+H-H2O]+ 935.26099 284.8
[M+HCOO]- 997.26193 301.5
[M+CH3COO]- 1011.2776 304.0
[M+Na-2H]- 973.23840 324.7
[M]+ 952.26318 318.9
[M]- 952.26428 318.9
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.