CID 471314

Bdbm1109

Structural Information

Molecular Formula
C37H38N6O2
SMILES
CC1=C2C=C(C=CC2=NN1)CN3[C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(NN=C5C=C4)C)CC6=CC=CC=C6)O)CCC7=CC=CC=C7
InChI
InChI=1S/C37H38N6O2/c1-24-30-19-28(13-16-32(30)40-38-24)22-42-34(18-15-26-9-5-3-6-10-26)36(44)35(21-27-11-7-4-8-12-27)43(37(42)45)23-29-14-17-33-31(20-29)25(2)39-41-33/h3-14,16-17,19-20,34-36,44H,15,18,21-23H2,1-2H3,(H,38,40)(H,39,41)/t34-,35-,36-/m1/s1
InChIKey
MCGUXOJCMTXXSP-KUFDTJSHSA-N
Compound name
(4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis[(3-methyl-2H-indazol-5-yl)methyl]-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

598.3056 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31288 248.5
[M+Na]+ 621.29482 254.9
[M-H]- 597.29832 255.6
[M+NH4]+ 616.33942 245.9
[M+K]+ 637.26876 242.3
[M+H-H2O]+ 581.30286 233.7
[M+HCOO]- 643.30380 255.1
[M+CH3COO]- 657.31945 251.0
[M+Na-2H]- 619.28027 241.6
[M]+ 598.30505 247.5
[M]- 598.30615 247.5
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.