CID 471228

Chembl36437

Structural Information

Molecular Formula
C27H29N5O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O
InChI
InChI=1S/C27H29N5O2/c28-26-21-15-20(12-13-22(21)30-31-26)17-32-24(16-19-9-5-2-6-10-19)25(33)23(29-27(32)34)14-11-18-7-3-1-4-8-18/h1-10,12-13,15,23-25,33H,11,14,16-17H2,(H,29,34)(H3,28,30,31)/t23-,24-,25-/m1/s1
InChIKey
ZRCVYOLTPAJSLA-UBFVSLLYSA-N
Compound name
(4R,5R,6R)-1-[(3-amino-1H-indazol-5-yl)methyl]-6-benzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

455.23212 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.23940 212.0
[M+Na]+ 478.22134 217.5
[M-H]- 454.22484 216.1
[M+NH4]+ 473.26594 214.7
[M+K]+ 494.19528 206.8
[M+H-H2O]+ 438.22938 199.3
[M+HCOO]- 500.23032 222.8
[M+CH3COO]- 514.24597 216.9
[M+Na-2H]- 476.20679 210.4
[M]+ 455.23157 206.4
[M]- 455.23267 206.4
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.