CID 466704

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

Structural Information

Molecular Formula
C20H31N3O3
SMILES
CCCN1[C@@H]([C@@H](CN(N(C1=O)CCC)C(=O)CC)O)CC2=CC=CC=C2
InChI
InChI=1S/C20H31N3O3/c1-4-12-21-17(14-16-10-8-7-9-11-16)18(24)15-23(19(25)6-3)22(13-5-2)20(21)26/h7-11,17-18,24H,4-6,12-15H2,1-3H3/t17-,18-/m1/s1
InChIKey
VJUYWMYDEKGGRW-QZTJIDSGSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-1-propanoyl-2,4-dipropyl-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.23654 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.24382 186.9
[M+Na]+ 384.22576 190.9
[M-H]- 360.22926 188.8
[M+NH4]+ 379.27036 194.7
[M+K]+ 400.19970 191.4
[M+H-H2O]+ 344.23380 176.4
[M+HCOO]- 406.23474 199.2
[M+CH3COO]- 420.25039 216.9
[M+Na-2H]- 382.21121 183.9
[M]+ 361.23599 184.6
[M]- 361.23709 184.6
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.