CID 6473825

Chembl514330

Structural Information

Molecular Formula
C30H39NO7
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)O)C)O)CO
InChI
InChI=1S/C30H39NO7/c1-16-8-11-26(38-19(4)33)30-22(7-5-6-21(12-16)15-32)28(36)18(3)17(2)27(30)23(31-29(30)37)13-20-9-10-24(34)25(35)14-20/h5,7-11,14,16-17,21-23,26-28,32,34-36H,3,6,12-13,15H2,1-2,4H3,(H,31,37)/b7-5+,11-8+/t16-,17-,21+,22+,23+,26-,27+,28-,30-/m1/s1
InChIKey
YNEKPROGEXRXMV-SFHCOMFBSA-N
Compound name
[(1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-[(3,4-dihydroxyphenyl)methyl]-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

525.27264 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.27992 227.0
[M+Na]+ 548.26186 230.5
[M-H]- 524.26536 225.7
[M+NH4]+ 543.30646 231.3
[M+K]+ 564.23580 225.5
[M+H-H2O]+ 508.26990 224.0
[M+HCOO]- 570.27084 229.7
[M+CH3COO]- 584.28649 237.7
[M+Na-2H]- 546.24731 217.3
[M]+ 525.27209 220.4
[M]- 525.27319 220.4
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.