CID 477600

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

Structural Information

Molecular Formula
C40H45NO19
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=C1C=CN=C5)C)OC(=O)C)OC=O)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C40H45NO19/c1-18-19(2)34(47)59-31-29(55-20(3)43)33(58-23(6)46)39(16-53-35(48)24-10-12-51-14-24)32(57-22(5)45)28(54-17-42)27-30(56-21(4)44)40(39,38(31,8)50)60-37(27,7)15-52-36(49)26-13-41-11-9-25(18)26/h9-14,17-19,27-33,50H,15-16H2,1-8H3/t18-,19-,27+,28+,29-,30+,31-,32+,33-,37-,38?,39+,40-/m0/s1
InChIKey
UGLXKZMDXMFXHL-BADPNOPZSA-N
Compound name
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-18,19,21,24-tetraacetyloxy-22-formyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-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

843.2586 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.26588 256.0
[M+Na]+ 866.24782 256.8
[M-H]- 842.25132 256.9
[M+NH4]+ 861.29242 256.8
[M+K]+ 882.22176 246.2
[M+H-H2O]+ 826.25586 244.9
[M+HCOO]- 888.25680 258.3
[M+CH3COO]- 902.27245 261.7
[M+Na-2H]- 864.23327 269.4
[M]+ 843.25805 266.0
[M]- 843.25915 266.0
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.