CID 5273822

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

Structural Information

Molecular Formula
C20H29N5O2
SMILES
CC(C)C[C@@H](C(=O)NCC1CCCCC1)NC(=O)N2C3=CC=CC=C3N=N2
InChI
InChI=1S/C20H29N5O2/c1-14(2)12-17(19(26)21-13-15-8-4-3-5-9-15)22-20(27)25-18-11-7-6-10-16(18)23-24-25/h6-7,10-11,14-15,17H,3-5,8-9,12-13H2,1-2H3,(H,21,26)(H,22,27)/t17-/m0/s1
InChIKey
HIPJEPPZTKVHDM-KRWDZBQOSA-N
Compound name
N-[(2S)-1-(cyclohexylmethylamino)-4-methyl-1-oxopentan-2-yl]benzotriazole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.23212 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.23940 189.7
[M+Na]+ 394.22134 191.2
[M-H]- 370.22484 192.1
[M+NH4]+ 389.26594 199.1
[M+K]+ 410.19528 187.7
[M+H-H2O]+ 354.22938 179.0
[M+HCOO]- 416.23032 204.7
[M+CH3COO]- 430.24597 221.5
[M+Na-2H]- 392.20679 189.5
[M]+ 371.23157 187.0
[M]- 371.23267 187.0
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.