CID 129907401

[acetoxy-butanoyloxy-hydroxy-(hydroxymethyl)-tetramethyl-[(z)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] pyridine-3-carboxylate

Structural Information

Molecular Formula
C37H49NO11
SMILES
CCCC(=O)O[C@@H]1[C@@H](CC23C1[C@H]([C@H]([C@@H](C(C2=O)C4[C@](C4(C)C)(C[C@]3(C)OC(=O)C5=CN=CC=C5)OC(=O)C)O)CO)OC(=O)/C(=C\C)/C)C
InChI
InChI=1S/C37H49NO11/c1-9-12-24(41)46-28-20(4)15-36-26(28)29(47-32(44)19(3)10-2)23(17-39)27(42)25(31(36)43)30-34(6,7)37(30,48-21(5)40)18-35(36,8)49-33(45)22-13-11-14-38-16-22/h10-11,13-14,16,20,23,25-30,39,42H,9,12,15,17-18H2,1-8H3/b19-10-/t20-,23+,25?,26?,27+,28-,29+,30?,35+,36?,37+/m1/s1
InChIKey
TVIHEVAAMULTGJ-WSFICUDZSA-N
Compound name
[(3R,4R,6R,7S,8S,12S,14S)-12-acetyloxy-4-butanoyloxy-8-hydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-14-tetracyclo[7.5.1.01,5.010,12]pentadecanyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.33057 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.33785 238.8
[M+Na]+ 706.31979 243.3
[M-H]- 682.32329 244.2
[M+NH4]+ 701.36439 243.3
[M+K]+ 722.29373 244.7
[M+H-H2O]+ 666.32783 238.0
[M+HCOO]- 728.32877 239.2
[M+CH3COO]- 742.34442 266.1
[M+Na-2H]- 704.30524 234.3
[M]+ 683.33002 244.9
[M]- 683.33112 244.9
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.