CID 6473821

Chembl515324

Structural Information

Molecular Formula
C30H39NO4
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@H](C1)C)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
InChI
InChI=1S/C30H39NO4/c1-18-10-9-13-24-28(33)21(4)20(3)27-25(17-23-11-7-6-8-12-23)31-29(34)30(24,27)26(35-22(5)32)15-14-19(2)16-18/h6-9,11-15,18-20,24-28,33H,4,10,16-17H2,1-3,5H3,(H,31,34)/b13-9+,15-14+/t18-,19+,20+,24-,25-,26+,27-,28+,30+/m0/s1
InChIKey
JVHIPYJQMFNCEK-ZPSJVCBQSA-N
Compound name
[(1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

477.2879 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.29518 218.1
[M+Na]+ 500.27712 222.1
[M-H]- 476.28062 220.1
[M+NH4]+ 495.32172 226.2
[M+K]+ 516.25106 216.2
[M+H-H2O]+ 460.28516 213.5
[M+HCOO]- 522.28610 225.1
[M+CH3COO]- 536.30175 233.3
[M+Na-2H]- 498.26257 209.4
[M]+ 477.28735 211.2
[M]- 477.28845 211.2
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