CID 469648

(4r,5s,6s,7r)-4,7-dibenzyl-1,3-bis[[3-(cyclopropylamino)-1h-indazol-5-yl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C41H44N8O3
SMILES
C1CC1NC2=NNC3=C2C=C(C=C3)CN4[C@@H]([C@@H]([C@H]([C@H](N(C4=O)CC5=CC6=C(C=C5)NN=C6NC7CC7)CC8=CC=CC=C8)O)O)CC9=CC=CC=C9
InChI
InChI=1S/C41H44N8O3/c50-37-35(21-25-7-3-1-4-8-25)48(23-27-11-17-33-31(19-27)39(46-44-33)42-29-13-14-29)41(52)49(36(38(37)51)22-26-9-5-2-6-10-26)24-28-12-18-34-32(20-28)40(47-45-34)43-30-15-16-30/h1-12,17-20,29-30,35-38,50-51H,13-16,21-24H2,(H2,42,44,46)(H2,43,45,47)/t35-,36-,37+,38+/m1/s1
InChIKey
KRUPDMNWGLEETI-RNATXAOGSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[3-(cyclopropylamino)-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

696.35364 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.36092 245.9
[M+Na]+ 719.34286 249.7
[M-H]- 695.34636 255.3
[M+NH4]+ 714.38746 233.3
[M+K]+ 735.31680 242.7
[M+H-H2O]+ 679.35090 238.1
[M+HCOO]- 741.35184 253.4
[M+CH3COO]- 755.36749 245.5
[M+Na-2H]- 717.32831 239.7
[M]+ 696.35309 244.6
[M]- 696.35419 244.6
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.