CID 470546

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

Structural Information

Molecular Formula
C45H52N8O3
SMILES
C1CCC(C1)NC2=NNC3=C2C=C(C=C3)CN4[C@@H]([C@@H]([C@H]([C@H](N(C4=O)CC5=CC6=C(C=C5)NN=C6NC7CCCC7)CC8=CC=CC=C8)O)O)CC9=CC=CC=C9
InChI
InChI=1S/C45H52N8O3/c54-41-39(25-29-11-3-1-4-12-29)52(27-31-19-21-37-35(23-31)43(50-48-37)46-33-15-7-8-16-33)45(56)53(40(42(41)55)26-30-13-5-2-6-14-30)28-32-20-22-38-36(24-32)44(51-49-38)47-34-17-9-10-18-34/h1-6,11-14,19-24,33-34,39-42,54-55H,7-10,15-18,25-28H2,(H2,46,48,50)(H2,47,49,51)/t39-,40-,41+,42+/m1/s1
InChIKey
REBBGGGVPHXVPG-GLGKVNTQSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[[3-(cyclopentylamino)-1H-indazol-5-yl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.41626 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.42354 256.0
[M+Na]+ 775.40548 255.9
[M-H]- 751.40898 270.3
[M+NH4]+ 770.45008 250.6
[M+K]+ 791.37942 250.4
[M+H-H2O]+ 735.41352 243.0
[M+HCOO]- 797.41446 261.2
[M+CH3COO]- 811.43011 256.2
[M+Na-2H]- 773.39093 243.8
[M]+ 752.41571 248.4
[M]- 752.41681 248.4
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.