CID 139595615

Ns00064458

Structural Information

Molecular Formula
C43H48O24
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC3=C(OC4=C(C3OC(=O)C)C(=CC(=C4)OC(=O)C)OC(=O)C)C5=CC(=C(C=C5)OC(=O)C)OC(=O)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C43H48O24/c1-16-35(61-21(6)48)39(63-23(8)50)41(64-24(9)51)43(56-16)55-15-31-33(52)34(53)38(42(54)66-31)67-40-36(25-10-11-27(58-18(3)45)28(12-25)59-19(4)46)65-30-14-26(57-17(2)44)13-29(60-20(5)47)32(30)37(40)62-22(7)49/h10-14,16,31,33-35,37-39,41-43,52-54H,15H2,1-9H3/t16-,31+,33+,34-,35-,37?,38+,39+,41+,42+,43+/m0/s1
InChIKey
IIXFHTNMCQTFOT-OJLIYACUSA-N
Compound name
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[[4,5,7-triacetyloxy-2-(3,4-diacetyloxyphenyl)-4H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.25354 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.260816 298.0
[M+Na]+ 971.242758 297.3
[M-H]- 947.246264 302.5
[M+NH4]+ 966.287363 299.8
[M+K]+ 987.216698 286.5
[M+H-H2O]+ 931.250800 288.6
[M+HCOO]- 993.251741 300.4
[M+CH3COO]- 1007.267391 302.9
[M+Na-2H]- 969.228206 325.0
[M]+ 948.25299142 315.2
[M]- 948.25408858 315.2
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.