3-deacetyl-azadirachtina (C26H38O11)

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]4C([C@@H]3O)(C)C(C)C)(C(=O)OC)O)C(=O)OC)O

InChI

InChI=1S/C26H38O11/c1-8-13(4)19(29)37-15-9-14(27)24(21(30)33-6)10-35-16-17(24)25(15)11-36-26(32,22(31)34-7)20(25)23(5,12(2)3)18(16)28/h8,12,14-18,20,27-28,32H,9-11H2,1-7H3/b13-8+/t14-,15+,16-,17+,18-,20+,23?,24+,25+,26+/m1/s1

InChIKey

KGPWBKVQHVZCSK-RGMPJQPGSA-N

Compound name

dimethyl (1S,4S,5S,7S,8R,11S,12R,14S,15R)-4,7,12-trihydroxy-6-methyl-14-[(E)-2-methylbut-2-enoyl]oxy-6-propan-2-yl-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-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]+	527.248676	212.5
[M+Na]+	549.230618	215.3
[M-H]-	525.234124	213.7
[M+NH4]+	544.275223	227.5
[M+K]+	565.204558	217.8
[M+H-H2O]+	509.238660	213.9
[M+HCOO]-	571.239601	212.7
[M+CH3COO]-	585.255251	242.4
[M+Na-2H]-	547.216066	211.0
[M]+	526.24085142	218.7
[M]-	526.24194858	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.248676

212.5

[M+Na]+

549.230618

215.3

[M-H]-

525.234124

213.7

[M+NH4]+

544.275223

227.5

[M+K]+

565.204558

217.8

[M+H-H2O]+

509.238660

213.9

[M+HCOO]-

571.239601

212.7

[M+CH3COO]-

585.255251

242.4

[M+Na-2H]-

547.216066

211.0

[M]+

526.24085142

218.7

[M]-

526.24194858

218.7

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

3-deacetyl-azadirachtina

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe