CID 477610

(pentaacetoxy-hydroxy-tetramethyl-dioxo-[?]yl)methyl furan-3-carboxylate

Structural Information

Molecular Formula
C41H47NO19
SMILES
C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-36(49)25-12-14-52-15-25)33(58-23(6)46)29(55-20(3)43)27-31(57-22(5)45)41(40,39(32,9)51)61-38(27,8)16-53-37(50)26-11-10-13-42-28(18)26/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18-,19-,27+,29+,30-,31+,32-,33+,34-,38-,39?,40+,41-/m0/s1
InChIKey
YLWROFHNEZDVJJ-DXMVGZJGSA-N
Compound name
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

857.27423 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.28151 258.2
[M+Na]+ 880.26345 258.9
[M-H]- 856.26695 259.9
[M+NH4]+ 875.30805 259.3
[M+K]+ 896.23739 248.0
[M+H-H2O]+ 840.27149 246.8
[M+HCOO]- 902.27243 260.7
[M+CH3COO]- 916.28808 264.0
[M+Na-2H]- 878.24890 272.6
[M]+ 857.27368 270.2
[M]- 857.27478 270.2
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.