CID 466706

(5r,6r)-5-benzyl-1-(2,2-dimethylpropanoyl)-6-hydroxy-2,4-dipropyl-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C22H35N3O3
SMILES
CCCN1[C@@H]([C@@H](CN(N(C1=O)CCC)C(=O)C(C)(C)C)O)CC2=CC=CC=C2
InChI
InChI=1S/C22H35N3O3/c1-6-13-23-18(15-17-11-9-8-10-12-17)19(26)16-25(20(27)22(3,4)5)24(14-7-2)21(23)28/h8-12,18-19,26H,6-7,13-16H2,1-5H3/t18-,19-/m1/s1
InChIKey
YYAXMVMHJCJSBU-RTBURBONSA-N
Compound name
(5R,6R)-5-benzyl-1-(2,2-dimethylpropanoyl)-6-hydroxy-2,4-dipropyl-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.26785 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.27513 195.1
[M+Na]+ 412.25707 198.7
[M-H]- 388.26057 197.1
[M+NH4]+ 407.30167 202.0
[M+K]+ 428.23101 199.5
[M+H-H2O]+ 372.26511 185.1
[M+HCOO]- 434.26605 205.3
[M+CH3COO]- 448.28170 222.3
[M+Na-2H]- 410.24252 192.2
[M]+ 389.26730 193.0
[M]- 389.26840 193.0
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.