CID 49767009

Spicatine a

Structural Information

Molecular Formula
C34H49NO10
SMILES
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@]5([C@H]([C@@H]([C@]6(C[C@@H]4C5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)OCC)OC)OC)O)COC
InChI
InChI=1S/C34H49NO10/c1-7-35-16-31(17-40-3)20(36)14-21(41-4)33-19-15-32(39)28(45-30(38)18-12-10-9-11-13-18)22(19)34(44-8-2,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h9-13,19-29,36-37,39H,7-8,14-17H2,1-6H3/t19-,20-,21+,22?,23+,24+,25-,26+,27+,28-,29+,31+,32-,33?,34-/m1/s1
InChIKey
YFNWMBCDYXJELF-CSEDDMEUSA-N
Compound name
[(2R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.33563 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.34291 240.5
[M+Na]+ 654.32485 241.9
[M-H]- 630.32835 239.9
[M+NH4]+ 649.36945 254.4
[M+K]+ 670.29879 239.8
[M+H-H2O]+ 614.33289 232.6
[M+HCOO]- 676.33383 235.8
[M+CH3COO]- 690.34948 266.4
[M+Na-2H]- 652.31030 238.4
[M]+ 631.33508 247.2
[M]- 631.33618 247.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.