3-deacetyl-azadirachtinin (C33H42O15)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	679.259676	245.6
[M+Na]+	701.241618	243.7
[M-H]-	677.245124	248.5
[M+NH4]+	696.286223	247.3
[M+K]+	717.215558	255.3
[M+H-H2O]+	661.249660	243.5
[M+HCOO]-	723.250601	248.7
[M+CH3COO]-	737.266251	252.1
[M+Na-2H]-	699.227066	251.4
[M]+	678.25185142	248.2
[M]-	678.25294858	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.259676

245.6

[M+Na]+

701.241618

243.7

[M-H]-

677.245124

248.5

[M+NH4]+

696.286223

247.3

[M+K]+

717.215558

255.3

[M+H-H2O]+

661.249660

243.5

[M+HCOO]-

723.250601

248.7

[M+CH3COO]-

737.266251

252.1

[M+Na-2H]-

699.227066

251.4

[M]+

678.25185142

248.2

[M]-

678.25294858

248.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-deacetyl-azadirachtinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe