CID 462998

(5r,6r)-2,4-bis[(4-aminophenyl)methyl]-1,5-dibenzyl-6-hydroxy-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C32H35N5O2
SMILES
C1[C@H]([C@H](N(C(=O)N(N1CC2=CC=CC=C2)CC3=CC=C(C=C3)N)CC4=CC=C(C=C4)N)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H35N5O2/c33-28-15-11-26(12-16-28)21-36-30(19-24-7-3-1-4-8-24)31(38)23-35(20-25-9-5-2-6-10-25)37(32(36)39)22-27-13-17-29(34)18-14-27/h1-18,30-31,38H,19-23,33-34H2/t30-,31-/m1/s1
InChIKey
MXKZPMLXUAMKIX-FIRIVFDPSA-N
Compound name
(5R,6R)-2,4-bis[(4-aminophenyl)methyl]-1,5-dibenzyl-6-hydroxy-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.27905 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.28633 238.7
[M+Na]+ 544.26827 241.6
[M-H]- 520.27177 248.1
[M+NH4]+ 539.31287 237.8
[M+K]+ 560.24221 238.3
[M+H-H2O]+ 504.27631 223.8
[M+HCOO]- 566.27725 251.3
[M+CH3COO]- 580.29290 242.1
[M+Na-2H]- 542.25372 235.0
[M]+ 521.27850 230.2
[M]- 521.27960 230.2
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.