CID 477603

[triacetoxy-(acetoxymethyl)-(furan-3-carbonyloxy)-hydroxy-tetramethyl-dioxo-[?]yl] pyridine-3-carboxylate

Structural Information

Molecular Formula
C45H48N2O19
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=COC=C6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-11-9-14-46-17-27)30-34(64-40(54)28-13-16-57-18-28)45(44,43(35,8)56)66-42(30,7)19-59-41(55)29-12-10-15-47-31(21)29/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21-,22-,30+,32+,33-,34+,35-,36+,37-,42-,43?,44+,45-/m0/s1
InChIKey
JUGPABHNGYJSNS-IJUDNENGSA-N
Compound name
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

920.28516 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.29244 266.3
[M+Na]+ 943.27438 268.1
[M-H]- 919.27788 267.5
[M+NH4]+ 938.31898 267.5
[M+K]+ 959.24832 255.4
[M+H-H2O]+ 903.28242 253.3
[M+HCOO]- 965.28336 268.7
[M+CH3COO]- 979.29901 271.8
[M+Na-2H]- 941.25983 278.4
[M]+ 920.28461 281.8
[M]- 920.28571 281.8
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.