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 211.6
[M+Na]+ 486.26147 215.7
[M-H]- 462.26497 215.4
[M+NH4]+ 481.30607 232.7
[M+K]+ 502.23541 207.4
[M+H-H2O]+ 446.26951 204.0
[M+HCOO]- 508.27045 213.4
[M+CH3COO]- 522.28610 217.1
[M+Na-2H]- 484.24692 204.8
[M]+ 463.27170 207.8
[M]- 463.27280 207.8
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.