CID 470545

Chembl352180

Structural Information

Molecular Formula
C43H48N8O3
SMILES
C1CC1CNC2=NNC3=C2C=C(C=C3)CN4[C@@H]([C@@H]([C@H]([C@H](N(C4=O)CC5=CC6=C(C=C5)NN=C6NCC7CC7)CC8=CC=CC=C8)O)O)CC9=CC=CC=C9
InChI
InChI=1S/C43H48N8O3/c52-39-37(21-27-7-3-1-4-8-27)50(25-31-15-17-35-33(19-31)41(48-46-35)44-23-29-11-12-29)43(54)51(38(40(39)53)22-28-9-5-2-6-10-28)26-32-16-18-36-34(20-32)42(49-47-36)45-24-30-13-14-30/h1-10,15-20,29-30,37-40,52-53H,11-14,21-26H2,(H2,44,46,48)(H2,45,47,49)/t37-,38-,39+,40+/m1/s1
InChIKey
BBKUVYHQFBLHIC-WESAGZJESA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[3-(cyclopropylmethylamino)-1H-indazol-5-yl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

724.38495 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.39223 250.1
[M+Na]+ 747.37417 253.2
[M-H]- 723.37767 259.2
[M+NH4]+ 742.41877 236.6
[M+K]+ 763.34811 246.1
[M+H-H2O]+ 707.38221 242.1
[M+HCOO]- 769.38315 257.2
[M+CH3COO]- 783.39880 249.1
[M+Na-2H]- 745.35962 243.4
[M]+ 724.38440 249.2
[M]- 724.38550 249.2
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.