CID 466703

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

Structural Information

Molecular Formula
C19H29N3O3
SMILES
CCCN1[C@@H]([C@@H](CN(N(C1=O)CCC)C(=O)C)O)CC2=CC=CC=C2
InChI
InChI=1S/C19H29N3O3/c1-4-11-20-17(13-16-9-7-6-8-10-16)18(24)14-22(15(3)23)21(12-5-2)19(20)25/h6-10,17-18,24H,4-5,11-14H2,1-3H3/t17-,18-/m1/s1
InChIKey
GHZVIAVBRUGGDF-QZTJIDSGSA-N
Compound name
(5R,6R)-1-acetyl-5-benzyl-6-hydroxy-2,4-dipropyl-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

347.2209 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.22818 182.7
[M+Na]+ 370.21012 187.2
[M-H]- 346.21362 184.8
[M+NH4]+ 365.25472 191.0
[M+K]+ 386.18406 187.9
[M+H-H2O]+ 330.21816 172.4
[M+HCOO]- 392.21910 195.4
[M+CH3COO]- 406.23475 214.2
[M+Na-2H]- 368.19557 180.2
[M]+ 347.22035 180.1
[M]- 347.22145 180.1
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

patents stripe