CID 139595804

3-deacetyl-azadirachtinin

Structural Information

Molecular Formula
C33H42O15
SMILES
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@@]5([C@@H]3O[C@]6([C@@]5(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)O)C(=O)OC)O
InChI
InChI=1S/C33H42O15/c1-7-14(2)22(35)46-17-11-16(34)29(24(36)41-5)12-44-19-20(29)30(17)13-45-32(39,25(37)42-6)23(30)27(3)21(19)48-28(4)15-10-18(33(27,28)40)47-26-31(15,38)8-9-43-26/h7-9,15-21,23,26,34,38-40H,10-13H2,1-6H3/b14-7+/t15?,16-,17+,18?,19-,20+,21-,23+,26?,27+,28-,29+,30+,31?,32+,33+/m1/s1
InChIKey
KREGTIYQMIPUIU-SOXCJTJHSA-N
Compound name
dimethyl (1S,4S,5R,6R,7R,16R,18S,19R,22S,23R,25S,26R)-4,7,14,23-tetrahydroxy-6,16-dimethyl-25-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4,22-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

678.2524 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.25968 245.6
[M+Na]+ 701.24162 243.7
[M-H]- 677.24512 248.5
[M+NH4]+ 696.28622 247.3
[M+K]+ 717.21556 255.3
[M+H-H2O]+ 661.24966 243.5
[M+HCOO]- 723.25060 248.7
[M+CH3COO]- 737.26625 252.1
[M+Na-2H]- 699.22707 251.4
[M]+ 678.25185 248.2
[M]- 678.25295 248.2
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.