CID 475468

Chembl108932

Structural Information

Molecular Formula
C41H41N5O4
SMILES
COC1=CC=C(C=C1)C2=NNC3=C2C=C(C=C3)CN4[C@@H]([C@@H]([C@H]([C@H](N(C4=O)CC5=CC(=CC=C5)N)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C41H41N5O4/c1-50-33-18-16-31(17-19-33)38-34-22-30(15-20-35(34)43-44-38)26-46-37(24-28-11-6-3-7-12-28)40(48)39(47)36(23-27-9-4-2-5-10-27)45(41(46)49)25-29-13-8-14-32(42)21-29/h2-22,36-37,39-40,47-48H,23-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1
InChIKey
FZPJTHVATYWFGZ-QQGWDPLKSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(4-methoxyphenyl)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.31586 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.32314 270.9
[M+Na]+ 690.30508 274.4
[M-H]- 666.30858 282.0
[M+NH4]+ 685.34968 264.9
[M+K]+ 706.27902 270.0
[M+H-H2O]+ 650.31312 255.4
[M+HCOO]- 712.31406 278.6
[M+CH3COO]- 726.32971 271.8
[M+Na-2H]- 688.29053 263.8
[M]+ 667.31531 265.7
[M]- 667.31641 265.7
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.