CID 6483012

Chembl369926

Structural Information

Molecular Formula
C36H41N5O5
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)N)OC)C(=O)CCC4=CC=CC=C4)O)CC5=CC=CC=C5)N
InChI
InChI=1S/C36H41N5O5/c1-45-33-20-27(13-16-29(33)37)22-39-31(19-26-11-7-4-8-12-26)32(42)24-40(35(43)18-15-25-9-5-3-6-10-25)41(36(39)44)23-28-14-17-30(38)34(21-28)46-2/h3-14,16-17,20-21,31-32,42H,15,18-19,22-24,37-38H2,1-2H3/t31-,32-/m1/s1
InChIKey
BSNWBCMGGSVXCZ-ROJLCIKYSA-N
Compound name
(5R,6R)-2,4-bis[(4-amino-3-methoxyphenyl)methyl]-5-benzyl-6-hydroxy-1-(3-phenylpropanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.3108 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.31808 261.8
[M+Na]+ 646.30002 263.4
[M-H]- 622.30352 271.5
[M+NH4]+ 641.34462 257.0
[M+K]+ 662.27396 263.5
[M+H-H2O]+ 606.30806 246.2
[M+HCOO]- 668.30900 272.6
[M+CH3COO]- 682.32465 268.0
[M+Na-2H]- 644.28547 254.7
[M]+ 623.31025 257.8
[M]- 623.31135 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.