CID 515879

Chembl311079

Structural Information

Molecular Formula
C41H39N5O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)CC4=CC=CC=N4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C41H39N5O4/c47-38(24-34-16-7-8-19-42-34)32-15-9-14-30(20-32)26-45-36(22-28-10-3-1-4-11-28)39(48)40(49)37(23-29-12-5-2-6-13-29)46(41(45)50)27-31-17-18-35-33(21-31)25-43-44-35/h1-21,25,36-37,39-40,48-49H,22-24,26-27H2,(H,43,44)/t36-,37-,39+,40+/m1/s1
InChIKey
FEICASSQSGPGGQ-QQGWDPLKSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-3-[[3-(2-pyridin-2-ylacetyl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

665.30023 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.30751 266.6
[M+Na]+ 688.28945 269.3
[M-H]- 664.29295 276.2
[M+NH4]+ 683.33405 259.2
[M+K]+ 704.26339 263.8
[M+H-H2O]+ 648.29749 250.1
[M+HCOO]- 710.29843 271.9
[M+CH3COO]- 724.31408 266.9
[M+Na-2H]- 686.27490 259.9
[M]+ 665.29968 260.9
[M]- 665.30078 260.9
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.