CID 477602

[diacetoxy-(acetoxymethyl)-benzoyloxy-formyloxy-hydroxy-tetramethyl-dioxo-[?]yl] pyridine-3-carboxylate

Structural Information

Molecular Formula
C46H48N2O18
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)C6=CC=CC=C6)OC=O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C
InChI
InChI=1S/C46H48N2O18/c1-23-24(2)39(53)65-36-34(63-41(55)29-15-11-17-47-19-29)38(62-27(5)52)45(21-58-25(3)50)37(61-26(4)51)33(60-22-49)31-35(64-40(54)28-13-9-8-10-14-28)46(45,44(36,7)57)66-43(31,6)20-59-42(56)30-16-12-18-48-32(23)30/h8-19,22-24,31,33-38,57H,20-21H2,1-7H3/t23-,24-,31+,33+,34-,35+,36-,37+,38-,43-,44?,45+,46-/m0/s1
InChIKey
SPXYJXAWINYHDV-XPJFONMOSA-N
Compound name
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-19,21-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-22-formyloxy-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-18-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.2902 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.29748 277.9
[M+Na]+ 939.27942 280.7
[M-H]- 915.28292 277.3
[M+NH4]+ 934.32402 278.6
[M+K]+ 955.25336 262.6
[M+H-H2O]+ 899.28746 262.2
[M+HCOO]- 961.28840 279.6
[M+CH3COO]- 975.30405 282.5
[M+Na-2H]- 937.26487 290.4
[M]+ 916.28965 293.3
[M]- 916.29075 293.3
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.