CID 24721310

Bulleyaconitine a

Structural Information

Molecular Formula
C35H49NO9
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6C(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC
InChI
InChI=1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27-,29+,30-,31?,32+,33+,34-,35+/m1/s1
InChIKey
YRECILNLFWZVRM-JNQVLWDESA-N
Compound name
[(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

100
Patents

627.34076 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.34804 240.7
[M+Na]+ 650.32998 241.9
[M-H]- 626.33348 242.0
[M+NH4]+ 645.37458 255.6
[M+K]+ 666.30392 239.6
[M+H-H2O]+ 610.33802 231.7
[M+HCOO]- 672.33896 237.7
[M+CH3COO]- 686.35461 269.2
[M+Na-2H]- 648.31543 237.2
[M]+ 627.34021 247.4
[M]- 627.34131 247.4
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.