CID 466705

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

Structural Information

Molecular Formula
C21H33N3O3
SMILES
CCCN1[C@@H]([C@@H](CN(N(C1=O)CCC)C(=O)C(C)C)O)CC2=CC=CC=C2
InChI
InChI=1S/C21H33N3O3/c1-5-12-22-18(14-17-10-8-7-9-11-17)19(25)15-24(20(26)16(3)4)23(13-6-2)21(22)27/h7-11,16,18-19,25H,5-6,12-15H2,1-4H3/t18-,19-/m1/s1
InChIKey
XEFCLULJBGAYIA-RTBURBONSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-1-(2-methylpropanoyl)-2,4-dipropyl-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.2522 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.25948 189.8
[M+Na]+ 398.24142 193.2
[M-H]- 374.24492 191.6
[M+NH4]+ 393.28602 197.0
[M+K]+ 414.21536 194.1
[M+H-H2O]+ 358.24946 179.4
[M+HCOO]- 420.25040 200.9
[M+CH3COO]- 434.26605 220.6
[M+Na-2H]- 396.22687 185.5
[M]+ 375.25165 187.3
[M]- 375.25275 187.3
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.