CID 139595727

3-deacetyl-azadirachtina

Structural Information

Molecular Formula
C26H38O11
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

compound 2d structure
4
Annotation Hits

0
References

0
Patents

526.2414 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.24868 212.5
[M+Na]+ 549.23062 215.3
[M-H]- 525.23412 213.7
[M+NH4]+ 544.27522 227.5
[M+K]+ 565.20456 217.8
[M+H-H2O]+ 509.23866 213.9
[M+HCOO]- 571.23960 212.7
[M+CH3COO]- 585.25525 242.4
[M+Na-2H]- 547.21607 211.0
[M]+ 526.24085 218.7
[M]- 526.24195 218.7
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.