CID 3006199

Chembl306120

Structural Information

Molecular Formula
C37H38N2O10
SMILES
CC1(C2(CCC1(OC2=O)C(=O)NC3=CC=C(C=C3)N[C@H]4[C@H]5COC(=O)[C@@H]5[C@@H](C6=CC7=C(C=C46)OCO7)C8=CC(=C(C(=C8)OC)O)OC)C)C
InChI
InChI=1S/C37H38N2O10/c1-35(2)36(3)10-11-37(35,49-34(36)43)33(42)39-20-8-6-19(7-9-20)38-30-22-15-25-24(47-17-48-25)14-21(22)28(29-23(30)16-46-32(29)41)18-12-26(44-4)31(40)27(13-18)45-5/h6-9,12-15,23,28-30,38,40H,10-11,16-17H2,1-5H3,(H,39,42)/t23-,28+,29-,30+,36?,37?/m0/s1
InChIKey
COFNRGJTWRWKSD-GQJJYVKFSA-N
Compound name
N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]amino]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

670.2526 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.25988 252.4
[M+Na]+ 693.24182 257.4
[M-H]- 669.24532 255.5
[M+NH4]+ 688.28642 256.7
[M+K]+ 709.21576 266.3
[M+H-H2O]+ 653.24986 245.4
[M+HCOO]- 715.25080 257.9
[M+CH3COO]- 729.26645 261.2
[M+Na-2H]- 691.22727 265.3
[M]+ 670.25205 269.3
[M]- 670.25315 269.3
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

No patent data available for this compound.