CID 78358546

14-anisoylaconine

Structural Information

Molecular Formula
C33H47NO11
SMILES
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
InChI
InChI=1S/C33H47NO11/c1-7-34-14-30(15-40-2)19(35)12-20(42-4)32-18-13-31(38)27(45-29(37)16-8-10-17(41-3)11-9-16)21(18)33(39,26(36)28(31)44-6)22(25(32)34)23(43-5)24(30)32/h8-11,18-28,35-36,38-39H,7,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32?,33-/m1/s1
InChIKey
OKZRRYTYGSMPAD-SHANDMFISA-N
Compound name
[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

633.31494 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.32222 238.5
[M+Na]+ 656.30416 240.4
[M-H]- 632.30766 237.1
[M+NH4]+ 651.34876 251.8
[M+K]+ 672.27810 239.2
[M+H-H2O]+ 616.31220 231.9
[M+HCOO]- 678.31314 232.7
[M+CH3COO]- 692.32879 266.1
[M+Na-2H]- 654.28961 265.7
[M]+ 633.31439 245.6
[M]- 633.31549 245.6
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