CID 515850

Chembl288254

Structural Information

Molecular Formula
C35H34N6O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=CC=C7)O
InChI
InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)/t32-,33-,34-/m1/s1
InChIKey
XYUHJAIPECDEBR-CKOYEXALSA-N
Compound name
(4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(1H-indazol-5-ylmethyl)-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

570.27435 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.28163 236.0
[M+Na]+ 593.26357 241.8
[M-H]- 569.26707 242.7
[M+NH4]+ 588.30817 234.0
[M+K]+ 609.23751 229.4
[M+H-H2O]+ 553.27161 221.2
[M+HCOO]- 615.27255 243.4
[M+CH3COO]- 629.28820 239.0
[M+Na-2H]- 591.24902 231.8
[M]+ 570.27380 233.7
[M]- 570.27490 233.7
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.