CID 129907399

[diacetoxy-hydroxy-tetramethyl-[(z)-2-methylbut-2-enoyl]oxy-oxo-propanoyloxy-[?]yl]methyl pyridine-3-carboxylate

Structural Information

Molecular Formula
C38H49NO12
SMILES
CCC(=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)O)OC(=O)C)OC(=O)C)COC(=O)C5=CN=CC=C5)OC(=O)/C(=C\C)/C)C
InChI
InChI=1S/C38H49NO12/c1-10-19(3)33(44)50-30-24(17-47-34(45)23-13-12-14-39-16-23)29(48-21(5)40)26-31-35(7,8)38(31,51-22(6)41)18-36(9,46)37(32(26)43)15-20(4)28(27(30)37)49-25(42)11-2/h10,12-14,16,20,24,26-31,46H,11,15,17-18H2,1-9H3/b19-10-/t20-,24+,26?,27?,28-,29+,30+,31?,36+,37?,38+/m1/s1
InChIKey
PNIIAVWLQGDXNB-RVLSDUGTSA-N
Compound name
[(3R,4R,6R,7R,8S,12S,14S)-8,12-diacetyloxy-14-hydroxy-3,11,11,14-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-4-propanoyloxy-7-tetracyclo[7.5.1.01,5.010,12]pentadecanyl]methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.3255 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.33278 241.2
[M+Na]+ 734.31472 245.4
[M-H]- 710.31822 247.3
[M+NH4]+ 729.35932 245.2
[M+K]+ 750.28866 248.1
[M+H-H2O]+ 694.32276 240.8
[M+HCOO]- 756.32370 242.0
[M+CH3COO]- 770.33935 270.7
[M+Na-2H]- 732.30017 236.6
[M]+ 711.32495 248.9
[M]- 711.32605 248.9
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.