CID 5273821

N-(1-benzotriazolecarbonyl)-l-leucine cyclohexylamide

Structural Information

Molecular Formula
C19H27N5O2
SMILES
CC(C)C[C@@H](C(=O)NC1CCCCC1)NC(=O)N2C3=CC=CC=C3N=N2
InChI
InChI=1S/C19H27N5O2/c1-13(2)12-16(18(25)20-14-8-4-3-5-9-14)21-19(26)24-17-11-7-6-10-15(17)22-23-24/h6-7,10-11,13-14,16H,3-5,8-9,12H2,1-2H3,(H,20,25)(H,21,26)/t16-/m0/s1
InChIKey
KCKNKKAEPZWJJW-INIZCTEOSA-N
Compound name
N-[(2S)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.21646 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.22374 185.4
[M+Na]+ 380.20568 187.3
[M-H]- 356.20918 188.0
[M+NH4]+ 375.25028 195.4
[M+K]+ 396.17962 184.0
[M+H-H2O]+ 340.21372 174.9
[M+HCOO]- 402.21466 200.7
[M+CH3COO]- 416.23031 218.5
[M+Na-2H]- 378.19113 185.6
[M]+ 357.21591 182.3
[M]- 357.21701 182.3
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.