CID 71300945

Tetrahydroazadirachtin-a

Structural Information

Molecular Formula
C35H48O16
SMILES
CCC(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@]([C@@H]3O)(C)[C@@]56C7C[C@H]([C@@]5(O6)C)[C@]8(CCO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
InChI
InChI=1S/C35H48O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h15,17-23,25,28,37,41-42H,8-14H2,1-7H3/t15?,17-,18+,19-,20?,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
InChIKey
APMCZEMFQVQTHY-MDPQIKMESA-N
Compound name
dimethyl (1S,4S,5R,6S,7S,8R,11S,12R,14S,15R)-12-acetyloxy-4,7-dihydroxy-6-[(1S,2S,6S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodecan-9-yl]-6-methyl-14-(2-methylbutanoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

724.29425 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.30153 248.7
[M+Na]+ 747.28347 246.8
[M+NH4]+ 742.32807 247.5
[M+K]+ 763.25741 254.1
[M-H]- 723.28697 242.4
[M+Na-2H]- 745.26892 252.9
[M]+ 724.29370 246.0
[M]- 724.29480 246.0
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

patents stripe