CID 469645

Chembl434098

Structural Information

Molecular Formula
C37H40N8O3
SMILES
CNC1=NNC2=C1C=C(C=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(C=C4)NN=C5NC)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C37H40N8O3/c1-38-35-27-17-25(13-15-29(27)40-42-35)21-44-31(19-23-9-5-3-6-10-23)33(46)34(47)32(20-24-11-7-4-8-12-24)45(37(44)48)22-26-14-16-30-28(18-26)36(39-2)43-41-30/h3-18,31-34,46-47H,19-22H2,1-2H3,(H2,38,40,42)(H2,39,41,43)/t31-,32-,33+,34+/m1/s1
InChIKey
LBKKHTKXYVYCDI-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(methylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

644.3223 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.32958 258.2
[M+Na]+ 667.31152 263.8
[M-H]- 643.31502 267.1
[M+NH4]+ 662.35612 254.1
[M+K]+ 683.28546 257.9
[M+H-H2O]+ 627.31956 243.8
[M+HCOO]- 689.32050 266.5
[M+CH3COO]- 703.33615 260.0
[M+Na-2H]- 665.29697 253.7
[M]+ 644.32175 254.9
[M]- 644.32285 254.9
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.