CID 6473822

Chembl473053

Structural Information

Molecular Formula
C30H39NO5
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=CC=C4)C)O)CO
InChI
InChI=1S/C30H39NO5/c1-18-13-14-26(36-21(4)33)30-24(12-8-11-23(15-18)17-32)28(34)20(3)19(2)27(30)25(31-29(30)35)16-22-9-6-5-7-10-22/h5-10,12-14,18-19,23-28,32,34H,3,11,15-17H2,1-2,4H3,(H,31,35)/b12-8+,14-13+/t18-,19-,23+,24+,25+,26-,27+,28-,30-/m1/s1
InChIKey
HJLUMTTXMPIFIX-NJROBQDNSA-N
Compound name
[(1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-12-hydroxy-7-(hydroxymethyl)-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

493.28284 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.29012 221.4
[M+Na]+ 516.27206 224.7
[M-H]- 492.27556 221.9
[M+NH4]+ 511.31666 228.0
[M+K]+ 532.24600 218.9
[M+H-H2O]+ 476.28010 217.0
[M+HCOO]- 538.28104 226.9
[M+CH3COO]- 552.29669 233.6
[M+Na-2H]- 514.25751 212.6
[M]+ 493.28229 214.2
[M]- 493.28339 214.2
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.