CID 474967

Chembl74625

Structural Information

Molecular Formula
C39H44N8O3
SMILES
CCC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4N)CC5=CC6=C(C=C5)NN=C6N)CC7=CC=C(C=C7)CC)O)O
InChI
InChI=1S/C39H44N8O3/c1-3-23-5-9-25(10-6-23)19-33-35(48)36(49)34(20-26-11-7-24(4-2)8-12-26)47(22-28-14-16-32-30(18-28)38(41)45-43-32)39(50)46(33)21-27-13-15-31-29(17-27)37(40)44-42-31/h5-18,33-36,48-49H,3-4,19-22H2,1-2H3,(H3,40,42,44)(H3,41,43,45)/t33-,34-,35+,36+/m1/s1
InChIKey
ZQHWCROOUMKOGV-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-amino-1H-indazol-5-yl)methyl]-4,7-bis[(4-ethylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.35364 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.36092 270.7
[M+Na]+ 695.34286 276.8
[M-H]- 671.34636 279.2
[M+NH4]+ 690.38746 265.6
[M+K]+ 711.31680 270.9
[M+H-H2O]+ 655.35090 256.6
[M+HCOO]- 717.35184 277.1
[M+CH3COO]- 731.36749 271.7
[M+Na-2H]- 693.32831 262.1
[M]+ 672.35309 267.2
[M]- 672.35419 267.2
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.