CID 474964

Chembl70626

Structural Information

Molecular Formula
C37H40N8O3
SMILES
CC1=CC(=CC=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=CC(=C7)C)O)O
InChI
InChI=1S/C37H40N8O3/c1-21-5-3-7-23(13-21)17-31-33(46)34(47)32(18-24-8-4-6-22(2)14-24)45(20-26-10-12-30-28(16-26)36(39)43-41-30)37(48)44(31)19-25-9-11-29-27(15-25)35(38)42-40-29/h3-16,31-34,46-47H,17-20H2,1-2H3,(H3,38,40,42)(H3,39,41,43)/t31-,32-,33+,34+/m1/s1
InChIKey
NIGQODFLJMCYDF-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-amino-1H-indazol-5-yl)methyl]-5,6-dihydroxy-4,7-bis[(3-methylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.3223 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.32958 264.3
[M+Na]+ 667.31152 271.4
[M-H]- 643.31502 273.2
[M+NH4]+ 662.35612 260.3
[M+K]+ 683.28546 265.6
[M+H-H2O]+ 627.31956 250.5
[M+HCOO]- 689.32050 271.3
[M+CH3COO]- 703.33615 266.1
[M+Na-2H]- 665.29697 256.5
[M]+ 644.32175 260.4
[M]- 644.32285 260.4
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.