CID 3075701

12,3,6a-ethanylylidene-9,11a-methanoazuleno(2,1-b)azocine-6,8,11-triol, tetradecahydro-1-ethyl-3-methyl-10-methylene-, 6-benzoate, (3r-(3-alpha,6-beta,6a-alpha,6b-alpha,8-beta,9-beta,11a,11a-beta,12a,12a-beta,14r*))-

Structural Information

Molecular Formula
C29H37NO4
SMILES
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)C56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)OC(=O)C7=CC=CC=C7)C
InChI
InChI=1S/C29H37NO4/c1-4-30-15-27(3)11-10-23(34-26(33)17-8-6-5-7-9-17)29-21(27)12-19(24(29)30)28-14-18(16(2)25(28)32)20(31)13-22(28)29/h5-9,18-25,31-32H,2,4,10-15H2,1,3H3/t18-,19?,20+,21-,22-,23+,24?,25-,27+,28?,29?/m1/s1
InChIKey
CHQAPVIVKFPRBM-HTQXLVHVSA-N
Compound name
[(2R,4S,5R,7R,13R,16S,17R)-11-ethyl-4,7-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-16-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.27225 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.27953 212.0
[M+Na]+ 486.26147 218.2
[M+NH4]+ 481.30607 224.2
[M+K]+ 502.23541 211.8
[M-H]- 462.26497 213.2
[M+Na-2H]- 484.24692 210.2
[M]+ 463.27170 213.3
[M]- 463.27280 213.3
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.