CID 467483

Chembl154722

Structural Information

Molecular Formula
C36H39N5O3
SMILES
CC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC5=C(C=C4)NN=C5N)CC6=CC=C(C=C6)C)O)O
InChI
InChI=1S/C36H39N5O3/c1-23-8-12-25(13-9-23)19-31-33(42)34(43)32(20-26-14-10-24(2)11-15-26)41(36(44)40(31)21-27-6-4-3-5-7-27)22-28-16-17-30-29(18-28)35(37)39-38-30/h3-18,31-34,42-43H,19-22H2,1-2H3,(H3,37,38,39)/t31-,32-,33+,34+/m1/s1
InChIKey
TYXASLSBMBZTJR-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3-benzyl-5,6-dihydroxy-4,7-bis[(4-methylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.3053 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.31258 256.3
[M+Na]+ 612.29452 261.6
[M-H]- 588.29802 265.3
[M+NH4]+ 607.33912 254.3
[M+K]+ 628.26846 256.6
[M+H-H2O]+ 572.30256 242.2
[M+HCOO]- 634.30350 265.0
[M+CH3COO]- 648.31915 258.9
[M+Na-2H]- 610.27997 249.0
[M]+ 589.30475 251.3
[M]- 589.30585 251.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.