CID 46880558

Chembl1076638

Structural Information

Molecular Formula
C49H50ClN3O13
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]4[C@@H]5COC(=O)[C@H]5[C@H](C6=CC7=C(C=C46)OCO7)C8=CC(=C(C(=C8)OC)OC)OC
InChI
InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1
InChIKey
VWODTBOQFNUCFF-XNSMRCHSSA-N
Compound name
[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylamino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

923.3032 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.31048 277.3
[M+Na]+ 946.29242 284.0
[M-H]- 922.29592 281.8
[M+NH4]+ 941.33702 282.4
[M+K]+ 962.26636 284.9
[M+H-H2O]+ 906.30046 266.9
[M+HCOO]- 968.30140 283.1
[M+CH3COO]- 982.31705 285.8
[M+Na-2H]- 944.27787 294.1
[M]+ 923.30265 306.5
[M]- 923.30375 306.5
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