CID 5273754

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

Structural Information

Molecular Formula
C18H25N5O2
SMILES
CC(C)[C@@H](C(=O)NC1CCCCC1)NC(=O)N2C3=CC=CC=C3N=N2
InChI
InChI=1S/C18H25N5O2/c1-12(2)16(17(24)19-13-8-4-3-5-9-13)20-18(25)23-15-11-7-6-10-14(15)21-22-23/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,19,24)(H,20,25)/t16-/m0/s1
InChIKey
FHKALBCCNXQEEI-INIZCTEOSA-N
Compound name
N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]benzotriazole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.20084 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.20812 181.0
[M+Na]+ 366.19006 183.4
[M-H]- 342.19356 183.8
[M+NH4]+ 361.23466 191.6
[M+K]+ 382.16400 180.4
[M+H-H2O]+ 326.19810 170.7
[M+HCOO]- 388.19904 196.7
[M+CH3COO]- 402.21469 215.6
[M+Na-2H]- 364.17551 181.8
[M]+ 343.20029 177.6
[M]- 343.20139 177.6
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.