CID 463003

(5r,6r)-1,5-dibenzyl-2,4-bis(cyclopropylmethyl)-6-hydroxy-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C26H33N3O2
SMILES
C1CC1CN2[C@@H]([C@@H](CN(N(C2=O)CC3CC3)CC4=CC=CC=C4)O)CC5=CC=CC=C5
InChI
InChI=1S/C26H33N3O2/c30-25-19-27(16-21-9-5-2-6-10-21)29(18-23-13-14-23)26(31)28(17-22-11-12-22)24(25)15-20-7-3-1-4-8-20/h1-10,22-25,30H,11-19H2/t24-,25-/m1/s1
InChIKey
KCWMASSUOROWDT-JWQCQUIFSA-N
Compound name
(5R,6R)-1,5-dibenzyl-2,4-bis(cyclopropylmethyl)-6-hydroxy-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.25726 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.26454 205.6
[M+Na]+ 442.24648 208.5
[M-H]- 418.24998 213.6
[M+NH4]+ 437.29108 201.4
[M+K]+ 458.22042 206.8
[M+H-H2O]+ 402.25452 195.5
[M+HCOO]- 464.25546 217.2
[M+CH3COO]- 478.27111 209.2
[M+Na-2H]- 440.23193 201.4
[M]+ 419.25671 203.4
[M]- 419.25781 203.4
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.