CID 6473823

Chembl514773

Structural Information

Molecular Formula
C30H39NO6
SMILES
C[C@H]\1C[C@H](C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C1)OC(=O)C)C(=O)N[C@H]3CC4=CC=C(C=C4)O)C)O)CO
InChI
InChI=1S/C30H39NO6/c1-17-8-13-26(37-20(4)33)30-24(7-5-6-22(14-17)16-32)28(35)19(3)18(2)27(30)25(31-29(30)36)15-21-9-11-23(34)12-10-21/h5,7-13,17-18,22,24-28,32,34-35H,3,6,14-16H2,1-2,4H3,(H,31,36)/b7-5+,13-8+/t17-,18-,22+,24+,25+,26-,27+,28-,30-/m1/s1
InChIKey
JDBLMXRWROHNEX-LLXXQQOXSA-N
Compound name
[(1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-12-hydroxy-7-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-5,14-dimethyl-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

1
References

0
Patents

509.27774 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.28502 224.2
[M+Na]+ 532.26696 227.6
[M-H]- 508.27046 223.8
[M+NH4]+ 527.31156 229.6
[M+K]+ 548.24090 222.2
[M+H-H2O]+ 492.27500 220.5
[M+HCOO]- 554.27594 228.3
[M+CH3COO]- 568.29159 235.5
[M+Na-2H]- 530.25241 215.0
[M]+ 509.27719 217.3
[M]- 509.27829 217.3
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.