CID 5281876

3-acetyl-1-tigloylazadirachtinin

Structural Information

Molecular Formula
C35H44O16
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([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)O)C(=O)OC)OC(=O)C
InChI
InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1
InChIKey
PRHIFRRGZHSCGI-WKVRWLKDSA-N
Compound name
dimethyl (1S,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22S,23R,25S,26R)-23-acetyloxy-4,7,14-trihydroxy-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
1
Annotation Hits

0
References

42
Patents

720.26294 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.27022 247.6
[M+Na]+ 743.25216 245.4
[M-H]- 719.25566 251.5
[M+NH4]+ 738.29676 249.5
[M+K]+ 759.22610 256.0
[M+H-H2O]+ 703.26020 245.5
[M+HCOO]- 765.26114 250.9
[M+CH3COO]- 779.27679 254.3
[M+Na-2H]- 741.23761 254.4
[M]+ 720.26239 251.9
[M]- 720.26349 251.9
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