CID 474966

Chembl308568

Structural Information

Molecular Formula
C39H44N8O3
SMILES
CC1=CC(=C(C=C1)C)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=C(C=CC(=C7)C)C)O)O
InChI
InChI=1S/C39H44N8O3/c1-21-5-7-23(3)27(13-21)17-33-35(48)36(49)34(18-28-14-22(2)6-8-24(28)4)47(20-26-10-12-32-30(16-26)38(41)45-43-32)39(50)46(33)19-25-9-11-31-29(15-25)37(40)44-42-31/h5-16,33-36,48-49H,17-20H2,1-4H3,(H3,40,42,44)(H3,41,43,45)/t33-,34-,35+,36+/m1/s1
InChIKey
ILUZTGNKABEPFV-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-amino-1H-indazol-5-yl)methyl]-4,7-bis[(2,5-dimethylphenyl)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

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.36092 276.7
[M+Na]+ 695.34286 284.2
[M-H]- 671.34636 286.0
[M+NH4]+ 690.38746 272.1
[M+K]+ 711.31680 278.7
[M+H-H2O]+ 655.35090 263.0
[M+HCOO]- 717.35184 282.9
[M+CH3COO]- 731.36749 278.0
[M+Na-2H]- 693.32831 266.3
[M]+ 672.35309 274.1
[M]- 672.35419 274.1
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.